Results for:
chemical Classification: Thiazoles

1,2-benzothiazol-3-one

Compound Details

Synonymous names
benzisothiazolone
Benzocil
DMSMPAJRVJJAGA-UHFFFAOYSA-N
Proxel
XBINX
Acticide BIT
Canguard BIT
Denicide BIT
IPX
Nipacide BIT
benzisothiazoline-3-one
Proxel AB
Proxel BD
Proxel BDN
Proxel CF
Proxel GXL
Proxel PL
Proxel Press Paste
Proxel TN
AC1Q6DWD
Benzisothiazolin-3-one
benzoisothiazol-3-one
C7H5NOS
Apizas AP-DS
San-aibac AP
1,2-Benzisothiazolone
1,2-Benzothiazolinone
AC1L2A5K
AC1Q6H1E
Proxel LV-S
Proxel Press Paste D
Canguard BIT 20DPG
HRA0F1A4R3
Proxel Ultra 5
Bestcide 200K
Bioban BIT 20DPG
BIT 10W
Denicide BIT 20N
KSC201Q7J
Nipacide BIT 10W
Preventol BIT 20D
Proxel HL 2
Proxel XL 2
Acticide BW 20
BIT 20
Canguard Ultra BIT 20LE
Nipacide BIT 20
Nuosept 485
Nuosept 491
Nuosept 495
Proxel GXL(S)
PubChem15685
SCHEMBL26078
Topcide 600
UNII-HRA0F1A4R3
B2430
BDBM46658
CTK1A1874
Parmetol B 70
Parmetol D 11
Proxel BD 20
ACMC-209u7v
Benzo[d]isothiazol-3-ol
Benzo[d]isothiazol-3-one
CHEMBL297304
NE11261
SD 202
Troysan 1050
2,3-Dihydrobenzisothiazol-3-one
B66088
CCRIS 6369
HMS1755P21
HMS2706H20
HSDB 8271
Koralone B 119
1,2-BIT
3-Hydroxy-1,2-benzisothiazole
AC-2653
BC210059
Benzisothiazol-3(2H)-one
DTXSID5032523
FS-3163
HE000966
HE264717
Jsp005181
SCHEMBL5586024
1,2-Benzisothiazoline-3-one
1,2-benzoisothiazolin-3-one
1,2-Benzoisothiazoline-3-one
A818398
M-4954
ZINC2581983
1,2-benzisothiazole-3-one
1,2-Benzisothiazolin-3-one
1,2-Benzoisothiazol-3-one
AB0008332
AB1001358
AJ-43052
AK-46705
AN-13744
ANW-43433
BR-46705
Caswell No. 079A
Caswell No. 513A
cid_17520
DSSTox_GSID_32523
LS-33607
SC-15324
TL8002104
1,2-BENZISOTHIAZOL-3-ONE
CHEBI:167099
DSSTox_CID_12523
DSSTox_RID_78967
MFCD00044001
1,2-benzothiazol-3-one
AM20060449
DB-027306
ST51051514
AKOS001062434
AKOS030227972
EPA Pesticide Chemical Code 098901
Epitope ID:115004
I01-0074
SD 202 (bactericide)
W-107178
Z56983154
MLS000771034
REGID_for_CID_17520
SMR000344133
Benzo[d]isothiazol-3(2H)-one
EN300-17679
Tox21_300489
F0288-0100
2634-33-5
MCULE-3257757873
NCGC00164206-01
NCGC00248077-01
NCGC00254467-01
1,2-Benzisothiazol-3(2H)-one
1,2-benzoisothiazol-3(2H)-one
EINECS 220-120-9
1,2-BENZISOTHAZOL-3(2H)-ONE
40991-37-5
54392-14-2
75037-67-1
CAS-2634-33-5
1,2-Benzisothiazol-3(2H)-one, analytical standard
101964-01-6
2,3-dihydro-3-oxo-1,2-benzisothiazole
552320-00-0
919284-21-2
2,3-dihydro-1,2-benzothiazol-3-one
MolPort-000-002-044
MolPort-023-219-636
1094749-54-8
AE-562/40151878
MLS-0254244.0001
1,2-Benzisothiazol-3(2H)-one, 97%
InChI=1/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9
IUPAC name1,2-benzothiazol-3-one
SMILESC1=CC=C2C(=C1)C(=O)NS2
InchiInChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
FormulaC7H5NOS
PubChem ID17520
Molweight151.18
LogP1.36
Atoms15
Bonds16
H-bond Acceptor1
H-bond Donor1
Chemical Classificationsulfur compounds benzenoids lactames thiazoles isothiazoles ketones nitrogen containing compounds

mVOC Specific Details

Boiling Point
DegreeReference
327.6 deg CEuropean Commission; Opinion on Benzisothiazolinone, SCCS/1482/12, Scientific Committee on Consumer Safety, June 26-27, 2012. Available from, as of July 21, 2015: http://ec.europa.eu/health/scientific_committees/consumer_safety/docs/sccs_o_099.pdf
Volatilization
The Henry's Law constant for 1,2-benzisothiazoline-3-one is estimated as 5X10-10 atm-cu m/mole(SRC) derived from its vapor pressure, 2.78X10-6 mm Hg(1), and water solubility, 1100 mg/L(1). This Henry's Law constant indicates that 1,2-benzisothiazoline-3-one is expected to be essentially nonvolatile from water surfaces(2). 1,2-Benzisothiazoline-3-one's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). 1,2-benzisothiazoline-3-one is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) European Commission; Opinion on Benzisothiazolinone, SCCS/1482/12, Scientific Committee on Consumer Safety, June 26-27, 2012. Available from, as of July 21, 2015: http://ec.europa.eu/health/scientific_committees/consumer_safety/docs/sccs_o_099.pdf (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 1,2-benzisothiazoline-3-one can be estimated to be 34(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1,2-benzisothiazoline-3-one is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of July 21, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
2.78X10-6 mm Hg at 25 deg CEuropean Commission; Opinion on Benzisothiazolinone, SCCS/1482/12, Scientific Committee on Consumer Safety, June 26-27, 2012. Available from, as of July 21, 2015: http://ec.europa.eu/health/scientific_committees/consumer_safety/docs/sccs_o_099.pdf
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens FZB42Agriculture University of Nanjing, ChinaTahir et al. 2017
BacteriaBacillus Artrophaeus LSSC22Agriculture University of Nanjing, ChinaTahir et al. 2030
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens FZB42LBSPME-GC-MSno
BacteriaBacillus Artrophaeus LSSC22LBSPME-GC-MSno


1,3-thiazole

Mass-Spectra

Compound Details

Synonymous names
FZWLAAWBMGSTSO-UHFFFAOYSA-N
THIAZOLE
thiazolyl
thiazol
LOM
AC1Q7FWR
AC1L1SO4
320RCW8PEF
KSC203E3D
CHEMBL15605
Thiazole, >=99%
UNII-320RCW8PEF
1,3-Thiazole
CTK0J1956
CTK1A3231
Thiazole, 99%
W5152
EBD21459
RP18434
CCRIS 3205
5H-Thiazol-1-ium
BBL027512
DTXSID2059776
HE020875
HE287325
HE295320
HE332029
HE332030
Jsp005506
LS-3118
STL372725
1,3-Thiazole #
A819630
ACMC-209h54
CHEBI:43732
K-7104
ZINC1484626
AN-23348
ANW-26486
CJ-05093
CJ-23661
KB-61584
TRA0058302
BB_SC-8800
MFCD00005315
ZINC01484626
CS-W001237
DB-000360
RTC-020622
TC-020622
AKOS005146301
I14-1088
Q-100366
BRN 0103852
FEMA No. 3615
FT-0083516
FT-0631899
TRA-0204970
EN300-22312
288-47-1
MCULE-2839580990
EINECS 206-021-3
28589-79-9
857224-45-4
6016-EP0930075A1
6016-EP2269978A2
6016-EP2269985A2
6016-EP2269987A1
6016-EP2269990A1
6016-EP2269991A2
6016-EP2269992A1
6016-EP2270002A1
6016-EP2270004A1
6016-EP2270010A1
6016-EP2270113A1
6016-EP2270505A1
6016-EP2272509A1
6016-EP2272517A1
6016-EP2272537A2
6016-EP2272813A2
6016-EP2272827A1
6016-EP2272828A1
6016-EP2272832A1
6016-EP2272845A2
6016-EP2272846A1
6016-EP2272849A1
6016-EP2272935A1
6016-EP2272972A1
6016-EP2272973A1
6016-EP2275105A1
6016-EP2275395A2
6016-EP2275401A1
6016-EP2275404A1
6016-EP2275409A1
6016-EP2275411A2
6016-EP2275412A1
6016-EP2275421A1
6016-EP2275469A1
6016-EP2277858A1
6016-EP2277872A1
6016-EP2277874A1
6016-EP2280000A1
6016-EP2280006A1
6016-EP2280009A1
6016-EP2280010A2
6016-EP2280014A2
6016-EP2281563A1
6016-EP2281815A1
6016-EP2281818A1
6016-EP2281819A1
6016-EP2284149A1
6016-EP2284150A2
6016-EP2284151A2
6016-EP2284152A2
6016-EP2284153A2
6016-EP2284155A2
6016-EP2284156A2
6016-EP2284157A1
6016-EP2284164A2
6016-EP2284920A1
6016-EP2287140A2
6016-EP2287148A2
6016-EP2287150A2
6016-EP2287165A2
6016-EP2287166A2
6016-EP2287167A1
6016-EP2287168A2
6016-EP2287940A1
6016-EP2289871A1
6016-EP2289876A1
6016-EP2289965A1
6016-EP2292586A2
6016-EP2292590A2
6016-EP2292592A1
6016-EP2292593A2
6016-EP2292595A1
6016-EP2292611A1
6016-EP2292619A1
6016-EP2292620A2
6016-EP2292630A1
6016-EP2295402A2
6016-EP2295406A1
6016-EP2295419A2
6016-EP2295426A1
6016-EP2295427A1
6016-EP2295432A1
6016-EP2295433A2
6016-EP2295439A1
6016-EP2298731A1
6016-EP2298732A1
6016-EP2298743A1
6016-EP2298749A1
6016-EP2298766A1
6016-EP2298767A1
6016-EP2298770A1
6016-EP2298772A1
6016-EP2298778A1
6016-EP2299509A1
6016-EP2299510A1
6016-EP2301536A1
6016-EP2301538A1
6016-EP2301912A2
6016-EP2301913A1
6016-EP2301914A1
6016-EP2301916A2
6016-EP2301918A1
6016-EP2301923A1
6016-EP2301936A1
6016-EP2302003A1
6016-EP2305219A1
6016-EP2305250A1
6016-EP2305637A2
6016-EP2305640A2
6016-EP2305642A2
6016-EP2305648A1
6016-EP2305651A1
6016-EP2305652A2
6016-EP2305657A2
6016-EP2305658A1
6016-EP2305659A1
6016-EP2305671A1
6016-EP2305672A1
6016-EP2305677A1
6016-EP2305688A1
6016-EP2305695A2
6016-EP2305696A2
6016-EP2305697A2
6016-EP2305698A2
6016-EP2305769A2
6016-EP2308510A1
6016-EP2308562A2
6016-EP2308812A2
6016-EP2308832A1
6016-EP2308833A2
6016-EP2308838A1
6016-EP2308848A1
6016-EP2308854A1
6016-EP2308863A1
6016-EP2308869A1
6016-EP2308874A1
6016-EP2308880A1
6016-EP2309584A1
6016-EP2311455A1
6016-EP2311796A1
6016-EP2311797A1
6016-EP2311798A1
6016-EP2311799A1
6016-EP2311811A1
6016-EP2311818A1
6016-EP2311825A1
6016-EP2311826A2
6016-EP2311842A2
6016-EP2314575A1
6016-EP2314582A1
6016-EP2314583A1
6016-EP2314585A1
6016-EP2314586A1
6016-EP2314587A1
6016-EP2314590A1
6016-EP2315303A1
6016-EP2315502A1
6016-EP2316452A1
6016-EP2316459A1
6016-EP2316470A2
6016-EP2316831A1
6016-EP2316832A1
6016-EP2316833A1
6016-EP2316905A1
6016-EP2316906A2
6016-EP2371811A2
6016-EP2371831A1
6016-EP2372017A1
6016-EP2372804A1
6016-EP2374454A1
6016-EP2378585A1
MolPort-000-158-628
37304-EP2295439A1
37304-EP2311802A1
37304-EP2311803A1
4-27-00-00960 (Beilstein Handbook Reference)
InChI=1/C3H3NS/c1-2-5-3-4-1/h1-3
IUPAC name1,3-thiazole
SMILESC1=CSC=N1
InchiInChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
FormulaC3H3NS
PubChem ID9256
Molweight85.12
LogP0.63
Atoms8
Bonds8
H-bond Acceptor1
H-bond Donor0
Chemical Classificationsulfur compounds thiazoles nitrogen containing compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaKlebsiella Pneumoniae ATCC 13883Rees et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaKlebsiella Pneumoniae ATCC 13883LBSPME / GCxGC-TOFMSno


1-(1,3-thiazol-2-yl)ethanone

Mass-Spectra

Compound Details

Synonymous names
acetylthiazole
MOMFXATYAINJML-UHFFFAOYSA-N
AC1LATPQ
2-Acetylthiazole
2-acetylthiazol
5-acetyl thiazole
thiazole-2-acetyl
2-ACETYL THIAZOLE
Methyl 2-thiazolyl ketone
PubChem9940
ACMC-1CG1J
KSC203Q4P
AC1Q1K09
1-Thiazol-2-ylmethanone
Thiazole, 2-acetyl
CTK1A3847
Ketone, methyl 2-thiazolyl
1-thiazol-2-ylethanone
W4783
SCHEMBL247631
STR03999
VT10038
T80017
16IGS5268I
HMS3039C05
ZINC164484
HE000473
DTXSID0030162
EN003135
Jsp004853
ZB008160
PS-5288
SY004958
SBB085685
AC-3209
CHEMBL1589555
2-Acetylthiazole, 99%
UNII-16IGS5268I
1-thiazol-2-yl-ethanone
1-(2-Thiazolyl)ethanone
M-6437
AN-13169
ST2416310
SC-02806
AJ-16174
AK-46781
TRA0078780
WTI-11915
ANW-25389
BR-46781
KB-13336
DSSTox_GSID_30162
CJ-02145
DSSTox_CID_10162
MFCD00005324
DSSTox_RID_78838
ZINC00164484
DB-020350
ST51053466
RTR-036241
CS-W008970
TR-036241
2-acetyl-1,3-thiazole
AM20090269
1-(thiazol-2-yl)ethanone
AKOS005259005
Q-100310
1-(2-thiazolyl)-ethanone
I09-0075
2-Acetylthiazole, >=99%, FG
MLS002415692
SMR001370882
FT-0610984
Tox21_303515
EN300-67228
Tox21_202054
Z1741957278
F0001-0826
NCGC00259603-01
NCGC00257353-01
NCGC00091718-02
NCGC00091718-01
24295-03-2
Ethanone, 1-(2-thiazolyl)-
1-(Thiazol-2-yl)ethan-1-one
Ketone, methyl 2-thiazolyl (7CI,8CI)
MolPort-000-145-926
CAS-24295-03-2
1-(1,3-Thiazol-2-yl)ethanone
1-(1,3-Thiazol-2-yl)ethan-1-one
IUPAC name1-(1,3-thiazol-2-yl)ethanone
SMILESCC(=O)C1=NC=CS1
InchiInChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3
FormulaC5H5NOS
PubChem ID520108
Molweight127.16
LogP0.57
Atoms13
Bonds13
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationThiazoles ketones sulfur compounds nitrogen containing compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaPseudomonas Frederiksbergensis S04naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Frederiksbergensis S24naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Veronii R02narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Vranovensis R01narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaStreptomycesJones et al. eLife 2017;6:e21738.
Fungi Fusarium Sp.Dickschat et al. 2011
FungiPleurotus CystidiosusnanaUsami et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaPseudomonas Frederiksbergensis S04LB mediumGC/MSYes
BacteriaPseudomonas Frederiksbergensis S24LB mediumGC/MSYes
BacteriaPseudomonas Veronii R02LB mediumGC/MSYes
BacteriaPseudomonas Vranovensis R01LB mediumGC/MSYes
BacteriaStreptomycesYPD agarGCxGC-TOFMSno
Fungi Fusarium Sp.no
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo


2-methoxy-1,3-thiazole

Compound Details

Synonymous names
MJJRDTKNLLMJDJ-UHFFFAOYSA-N
2-Methoxythiazole
2-Methoxy thiazole
AC1LB31L
AC1Q57TR
KSC174C3J
ACMC-209cuy
W3176
M1753
CTK0H4134
SCHEMBL303744
AB09330
VT10108
RP08233
M2608G1
Thiazole, 2-methoxy-
STL414555
HE000326
Jsp006425
ZINC2381581
A808366
B-7271
CJ-08108
TRA0090071
ST2410103
AB0022336
SC-46438
AJ-34704
AK-46322
ANW-20936
KB-25065
BR-46322
DTXSID60341744
MFCD01631143
CS-W005816
2-Methoxy-1,3-thiazole
DB-021309
RTC-069084
TC-069084
ST51054020
AKOS006223670
I14-1097
Q-100170
FT-0637101
2-Methoxy-1,3-thiazole #
MCULE-3994738925
14542-13-3
2-Methoxy-1,3-thiazole, 97%
MolPort-000-139-596
IUPAC name2-methoxy-1,3-thiazole
SMILESCOC1=NC=CS1
InchiInChI=1S/C4H5NOS/c1-6-4-5-2-3-7-4/h2-3H,1H3
FormulaC4H5NOS
PubChem ID575451
Molweight115.15
LogP1.16
Atoms12
Bonds12
H-bond Acceptor2
H-bond Donor0
Chemical Classificationthiazoles nitrogen containing compounds sulfur compounds ethers

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPleurotus Sajor-cajunanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPleurotus Sajor-cajunaGC/MSNo


4-ethyl-5-methyl-1,3-thiazole

Mass-Spectra

Compound Details

Synonymous names
QCIOXFPPEGZRFY-UHFFFAOYSA-N
AC1LAVIQ
4-ETHYL-5-METHYLTHIAZOLE
CTK4J5883
Y1VY10Q33P
UNII-Y1VY10Q33P
HE155854
SCHEMBL5536598
Thiazole,4-ethyl-5-methyl-
AKOS006271815
Thiazole, 4-ethyl-5-methyl-
4-Ethyl-5-methyl-1,3-thiazole
EINECS 257-904-5
52414-91-2
4-Ethyl-5-methyl-1,3-thiazole #
IUPAC name4-ethyl-5-methyl-1,3-thiazole
SMILESCCC1=C(SC=N1)C
InchiInChI=1S/C6H9NS/c1-3-6-5(2)8-4-7-6/h4H,3H2,1-2H3
FormulaC6H9NS
PubChem ID521384
Molweight127.21
LogP2.11
Atoms17
Bonds17
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationThiazoles sulfur compounds nitrogen compounds ethers

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber BorchiiT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber BorchiiYes


1,3-benzothiazole

Mass-Spectra

Compound Details

Synonymous names
Benzosulfonazole
benzothiazol
BENZOTHIAZOLE
benzthiazole
IOJUPLGTWVMSFF-UHFFFAOYSA-N
Benzothiazole, analytical standard
BOT
Vangard BT
BENZO[D]THIAZOLE
benzo[d]thiazol
AC1L1OA4
Benzothiazole, 96%
SCHEMBL8430
1,3-Benzothiazole
KSC486M5N
NSC8040
B0092
CTK3I6656
G5BW2593EP
W9729
ZINC19726
1,3-Benzothiazole #
ACMC-209rv5
CHEMBL510309
RP20214
1-Thia-3-azaindene
CCRIS 7893
HSDB 2796
UNII-G5BW2593EP
AC-3297
AK105881
Benzothiazole, >=96%, FG
DTXSID7024586
FEMA Number 3256
HE020667
HE419098
Jsp004380
LS-1973
MP-2108
NSC 8040
NSC-8040
SBB058513
SCHEMBL9304593
STL268890
ZB000761
CHEBI:45993
DSSTox_CID_4586
O-2857
AJ-08402
AK-72791
AN-13114
ANW-40383
BR-72791
CJ-00148
DSSTox_GSID_24586
KB-47702
SC-18067
ST2412661
TL8005981
TRA0008463
USAF EK-4812
BDBM50444460
DSSTox_RID_77458
MFCD00005775
ZINC00019726
AI3-05742
DB-057562
RTR-029662
ST51023425
TR-029662
AKOS000120178
Epitope ID:138946
I01-0420
Q-100900
WLN: T56 BN DSJ
BRN 0109468
FEMA No. 3256
FT-0622731
FT-0660763
FT-0689534
MLS001050134
SMR001216577
95-16-9
Tox21_201853
Tox21_303232
Benzothiazole, Vetec(TM) reagent grade, 96%
F0001-2268
Z1245735190
CAS-95-16-9
MCULE-5257468117
NCGC00091399-01
NCGC00091399-02
NCGC00257070-01
NCGC00259402-01
EINECS 202-396-2
128366-28-9
MolPort-001-779-851
11895-EP2269978A2
11895-EP2269985A2
11895-EP2269991A2
11895-EP2270010A1
11895-EP2270113A1
11895-EP2270505A1
11895-EP2272828A1
11895-EP2272832A1
11895-EP2272935A1
11895-EP2272972A1
11895-EP2272973A1
11895-EP2275105A1
11895-EP2275409A1
11895-EP2275411A2
11895-EP2276085A1
11895-EP2277858A1
11895-EP2277869A1
11895-EP2277872A1
11895-EP2280000A1
11895-EP2281563A1
11895-EP2281818A1
11895-EP2281824A1
11895-EP2284150A2
11895-EP2284151A2
11895-EP2284152A2
11895-EP2284153A2
11895-EP2284155A2
11895-EP2284156A2
11895-EP2284157A1
11895-EP2284164A2
11895-EP2284920A1
11895-EP2287140A2
11895-EP2287148A2
11895-EP2287150A2
11895-EP2287165A2
11895-EP2287166A2
11895-EP2289871A1
11895-EP2289876A1
11895-EP2292586A2
11895-EP2292590A2
11895-EP2292592A1
11895-EP2292593A2
11895-EP2292611A1
11895-EP2292620A2
11895-EP2292630A1
11895-EP2295419A2
11895-EP2295421A1
11895-EP2295433A2
11895-EP2298732A1
11895-EP2298767A1
11895-EP2298828A1
11895-EP2301534A1
11895-EP2301912A2
11895-EP2301913A1
11895-EP2301914A1
11895-EP2301916A2
11895-EP2301923A1
11895-EP2301983A1
11895-EP2302003A1
11895-EP2305219A1
11895-EP2305637A2
11895-EP2305642A2
11895-EP2305643A1
11895-EP2305651A1
11895-EP2305652A2
11895-EP2305662A1
11895-EP2305675A1
11895-EP2305695A2
11895-EP2305696A2
11895-EP2305697A2
11895-EP2305698A2
11895-EP2308510A1
11895-EP2308562A2
11895-EP2308832A1
11895-EP2308840A1
11895-EP2308849A1
11895-EP2308850A1
11895-EP2308854A1
11895-EP2308863A1
11895-EP2311451A1
11895-EP2311796A1
11895-EP2311797A1
11895-EP2311798A1
11895-EP2311799A1
11895-EP2311842A2
11895-EP2314575A1
11895-EP2314582A1
11895-EP2314587A1
11895-EP2315303A1
11895-EP2316450A1
11895-EP2316459A1
11895-EP2371810A1
11895-EP2371811A2
11895-EP2371812A1
11895-EP2372804A1
11895-EP2378585A1
29076-EP2272517A1
29076-EP2277868A1
29076-EP2277869A1
29076-EP2277870A1
29076-EP2281815A1
29076-EP2305250A1
29076-EP2305640A2
29076-EP2305671A1
29076-EP2305675A1
29076-EP2305769A2
29076-EP2311826A2
29076-EP2311842A2
62566-EP2308812A2
87422-EP2270018A1
87422-EP2298780A1
87422-EP2305689A1
AC-907/25014160
4-27-00-01069 (Beilstein Handbook Reference)
InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5
IUPAC name1,3-benzothiazole
SMILESC1=CC=C2C(=C1)N=CS2
InchiInChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
FormulaC7H5NS
PubChem ID7222
Molweight135.18
LogP2.11
Atoms14
Bonds15
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationBenzenoids Thiazole sulfur compounds nitrogen compounds heterocylic compounds thiazoles

mVOC Specific Details

Boiling Point
DegreeReference
227-228 DEG C AT 765 MM HGBudavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 186
Volatilization
The Henry's Law constant for benzothiazole is estimated as 3.7 X 10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that benzothiazole will volatilize slowly from water surfaces(2,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 114 days(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 832 days(2,SRC). Benzothiazole's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces should be slow(SRC).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of benzothiazole is estimated as approximately 295(SRC), using an experimental log Kow of 2.01(1,SRC) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that benzothiazole has moderate mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR Hydrophobic, Electronic and Stearic Constants Washington DC: Amer Chem Soc (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTrichodema Viriden/aWheatley et al., 1997
FungiTrichoderma Viride (T60)n/anot shownWheatley et al., 1997
BacteriaChondromyces Crocatus Cm C2n/aSchulz et al., 2004
BacteriaChondromyces Crocatus Cm C5n/aSchulz et al., 2004
BacteriaAlcaligenes FaecalisInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaArthrobacter NitroguajacoliusInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaBacillus Spp.Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaCyanobacteriaIt has been shown to inhibit development of sclerotia of fungi.Schulz and Dickschat, 2007
BacteriaLysobacter GummosusInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaMyxobacterium Spp.It has been shown to inhibit development of sclerotia of fungi.Schulz and Dickschat, 2007
BacteriaNannocystis Exedens Na EB37n/aDickschat et al., 2007
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
BacteriaPseudomonas AurantiacaInhibition of mycelium growth and spore germinationFernando et al., 2005
BacteriaPseudomonas ChlororaphisIt has been shown to inhibit development of sclerotia of fungi.Schulz and Dickschat, 2007
BacteriaPseudomonas CorrugateInhibition of mycelium growth and spore germinationFernando et al., 2005
BacteriaPseudomonas FluorescensInhibition of mycelium growth and spore germinationFernando et al., 2005
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
BacteriaSalinispora Tropica CNB-440namarine sedimentGroenhagen et al., 2016
BacteriaSporosarcina GinsengisoliInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaStenotrophomonas MaltophiliaInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaStreptomyces Spp.It has been shown to inhibit development of sclerotia of fungi.Schulz and Dickschat, 2007
Fungi Aspergillus Sp.Seifert and King 1982
Fungi Trichoderma Sp.Nemcovic et al. 2008
FungiTuber Magnatumn/aItalian geographical areas (Umbria, Emilia Romagna, Border region area between Emilia Romagna and Marche)Gioacchini et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTrichodema VirideMalt extract/Low mediumGC/MS
FungiTrichoderma Viride (T60)minimal agarVOCS were analysed by Integrated Automated Thermal Desorbtion-GC-MS. The isolates were grown on a minimal agar medium with the carbon:nitrogen levels similar to that found in Scots pine wood. Covered cultures were incubated at 25°C for 48h.
BacteriaChondromyces Crocatus Cm C2n/an/a
BacteriaChondromyces Crocatus Cm C5n/an/a
BacteriaAlcaligenes Faecalisn/an/a
BacteriaArthrobacter Nitroguajacoliusn/an/a
BacteriaBacillus Spp.n/an/a
BacteriaCyanobacterian/an/a
BacteriaLysobacter Gummosusn/an/a
BacteriaMyxobacterium Spp.n/an/a
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a
BacteriaPseudomonas Aurantiacan/an/a
BacteriaPseudomonas Chlororaphisn/an/a
BacteriaPseudomonas Corrugaten/an/a
BacteriaPseudomonas Fluorescensn/an/a
BacteriaPseudomonas Simiae AUNutrient broth; King's B agarGC/MSNo
BacteriaSalinispora Tropica CNB-440seawater-based A1GC/MS
BacteriaSporosarcina Ginsengisolin/an/a
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaStreptomyces Spp.n/an/a
Fungi Aspergillus Sp.no
Fungi Trichoderma Sp.no
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)