Results for:
Species: Clostridium difficile R005

S-methyl Ethanethioate

Compound Details

Synonymous names
Methylthioacetate
Methyl thiolacetate
Methanethiol acetate
methyl ethanethioate
S-METHYLTHIOACETATE
OATSQCXMYKYFQO-UHFFFAOYSA-N
S-Methyl ethanethioate
S-Methyl thioacetate
AC1L2KFM
S-Methyl thioacetate, AldrichCPR
S-Methyl ethanethioate #
Thioacetic acid S-methyl ester
Ethanethioic acid, methyl ester
AC1Q68RR
ACMC-1BTZ5
PF2D4MWX79
KSC493A2H
Ethanethioic acid, S-methyl ester
UNII-PF2D4MWX79
M2286
CTK3J3023
CH3C(O)SCH3
FCH918358
OR031401
OR224946
OR224947
DTXSID3073264
ZINC2004049
CHEBI:51280
CJ-07327
1-(methylsulfanyl)ethan-1-one
AB1006061
AN-49402
CJ-30959
ZINC02004049
MFCD00014989
Ethanethioic acid,S-methyl ester (9CI)
RT-001199
Q-100182
I09-0174
AKOS006229807
FT-0659567
Acetic acid, thio-, S-methyl ester
S-Methyl thioacetate, natural, >=96%, FG
1534-08-3
EINECS 216-252-1
MolPort-006-113-372
InChI=1/C3H6OS/c1-3(4)5-2/h1-2H
IUPAC nameS-methyl ethanethioate
SMILESCC(=O)SC
InchiInChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3
FormulaC3H6OS
PubChem ID73750
Molweight90.14
LogP0.68
Atoms11
Bonds10
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationThioesters Ester sulfur compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
BacteriaStreptomyces Albidoflavus AMI 246n/aSchoeller et al., 2002
BacteriaStreptomyces Albus IFO 13014n/aSchoeller et al., 2002
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor DSM 40233n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes ETH 18822n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus ATCC 23345n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus IFO 13849n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ETH 1666n/aSchoeller et al., 2002
BacteriaStreptomyces Rishiriensis AMI 224n/aSchoeller et al., 2002
BacteriaStreptomyces Thermoviolaceus IFO 12382n/aSchoeller et al., 2002
BacteriaChryseobacterium Sp. AD48nanaTyc et al., 2015
BacteriaJanthinobacterium Sp. AD80nanaTyc et al., 2015
BacteriaPseudomonas Chlororaphis 450naRhizosphere of maize, Kiev region, UkrainePopova et al., 2014
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaAMI 386nabreathing zone of a waste collection workerWilkins, 1996
BacteriaBrevibacterium Linensn/aSchulz and Dickschat, 2007
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis TER91narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaLactococcus Lactisn/aSchulz and Dickschat, 2007
BacteriaSerratia Plymuthica PRI-2Cnamaize rhizosphere, NetherlandsGarbeva et al., 2014
BacteriaStreptomyces Albidoflavusn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Griseus Subsp. Griseus DSM 40236nasoilWilkins, 1996
BacteriaStreptomyces Spp.n/aSchulz and Dickschat, 2007
BacteriaThermoactinomyces Vulgaris DSM 43016nasoilWilkins, 1996
BacteriaClostridium Difficile R002nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R005nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R013nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R014/R020nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R026nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R027nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R078nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R087nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R107nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
BacteriaStreptomyces Albidoflavus AMI 246Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Albus IFO 13014Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Coelicolor DSM 40233Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Diastatochromogenes ETH 18822Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Griseus ATCC 23345Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Griseus IFO 13849n/an/a
BacteriaStreptomyces Hirsutus ETH 1666Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Rishiriensis AMI 224Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Thermoviolaceus IFO 12382Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaChryseobacterium Sp. AD48Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaJanthinobacterium Sp. AD80Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaPseudomonas Chlororaphis 450LB mediumSPME-GC/MSNo
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaAMI 386Nutrient agar CM3 + 50mg/l actidioneGC/MS
BacteriaBrevibacterium Linensn/an/a
BacteriaCollimonas Fungivorans Ter331Headspace trapping/GC-MS
BacteriaCollimonas Pratensis TER91sand containing artificial root exudatesGC/MSNo
BacteriaLactococcus Lactisn/an/a
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo
BacteriaStreptomyces Albidoflavusn/an/a
BacteriaStreptomyces Griseus Subsp. Griseus DSM 40236Nutrient agar CM3GC/MS
BacteriaStreptomyces Spp.n/an/a
BacteriaThermoactinomyces Vulgaris DSM 43016Nutrient agar CM3GC/MS
BacteriaClostridium Difficile R002brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R005brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R013brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R014/R020brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R026brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R027brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R078brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R087brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R107brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo


N-methylmethanamine

Mass-Spectra

Compound Details

Synonymous names
Methylaminomethylidyneradical
Dimethylamine hydrobromide
Dimethylamine anhydrous
dimethylammonia
Dimethylammonium bromide
dimethylarnine
Dimethylamin
dimethylamine
Dimethylamine aqueous solution
Dimethylamine solution
dimetylamine
N-Methylmethanamine
Dimethylamine Reagent Grade
ROSDSFDQCJNGOL-UHFFFAOYSA-N
Dimethylamine, anhydrous
di-methylamine
dimethyl amine
dimethyl-amine
dimetyl amine
N-methyl-Methanamine
HNMe2
Me2NH
Dimethylamine aq
Dimethylamine (anhydrous)
Dimethylamine, in aqueous solution
N,N dimethylamine
N,N-dimethylamin
N,N-Dimethylamine
Dimethylamine, 2M in tetrahydrofuran
AC1L19RK
AC1Q40HW
AC1Q40HX
AC1Q40HY
Dimethylamine anhydrous (dot)
ACMC-1BQ2Z
N,N dimethyl amine
N,N-dimethyl amine
Dimethylamine solution 40% in water
GTPL5177
KSC175G1R
CO0036
Methanamine, N-methyl-
NSC8650
UN1032
UN1160
ARQ8157E0Q
CCRIS 981
CTK0H5318
D0643
D3292
D3936
D3948
D4198
Dimethylamine solution 2.0M in Methanol
Dimethylamine, anhydrous, >=99%
Dimethylamine(40% inverted exclamation mark<<50%)
HMDB00087
HSDB 933
CHEMBL120433
LS-696
Methanamine, N-methyl-, hydrobromide
N, N-dimethyl amine
NE10568
RL01108
(CH3)2NH
C00543
Dimethylamine, >=99.8%
LTBB000394
RCRA waste number U092
UNII-ARQ8157E0Q
WLN: 1M1
DTXSID5024057
NSC 8650
NSC-8650
NSC187661
OR000103
OR210424
OR224937
STL263869
UN 1032
CHEBI:17170
DSSTox_CID_4057
AN-43529
Dimethylamine, 40% w/w aqueous solution
DSSTox_GSID_24057
SC-22709
BDBM50416497
Dimethylamine solution (45% or less)
DSSTox_RID_77272
MFCD00008288
Dimethylamine solution 2.0 M in THF
NCIOpen2_007708
NSC-187661
RTR-003773
TR-003773
AKOS008968166
Dimethylamine solution, 2.0 M in methanol
Dimethylamine, purum, >=99.0%
RCRA waste no. U092
FT-0625114
I14-17993
Ai3-15638-X
Dimethylamine solution, 2.0 M in THF
Tox21_302439
124-40-3
Dimethylamine solution, CP, 50% in H2O
Dimethylamine, 40% w/w aqueous solution, in Ampoule
F2190-0301
N-methylmethanamine (ACD/Name 4.0)
Dimethylamine solution [UN1160] [Flammable liquid]
6912-12-5
MCULE-2809467532
NCGC00255288-01
CAS-124-40-3
EINECS 204-697-4
EINECS 230-019-1
93803-04-4
Dimethylamine solution, 40 wt. % in H2O
UN 1160 (Salt/Mix)
Dimethylamine solution [UN1160] [Flammable liquid]
506-59-2 (hydrochloride)
Dimethylamine solution (over 45% but not over 55%)
Dimethylamine solution (over 55% but not over 65%)
Dimethylamine, anhydrous [UN1032] [Flammable gas]
MolPort-001-783-813
13687-EP2269977A2
13687-EP2269990A1
13687-EP2269993A1
13687-EP2269999A1
13687-EP2270001A1
13687-EP2270006A1
13687-EP2270014A1
13687-EP2272822A1
13687-EP2272827A1
13687-EP2272832A1
13687-EP2272834A1
13687-EP2272972A1
13687-EP2272973A1
13687-EP2274983A1
13687-EP2275398A1
13687-EP2275404A1
13687-EP2275412A1
13687-EP2275414A1
13687-EP2277872A1
13687-EP2277875A2
13687-EP2280006A1
13687-EP2280008A2
13687-EP2280010A2
13687-EP2281563A1
13687-EP2281813A1
13687-EP2281818A1
13687-EP2281822A1
13687-EP2284157A1
13687-EP2284160A1
13687-EP2284169A1
13687-EP2286811A1
13687-EP2287152A2
13687-EP2287155A1
13687-EP2287161A1
13687-EP2287162A1
13687-EP2287163A1
13687-EP2287165A2
13687-EP2287166A2
13687-EP2289871A1
13687-EP2289891A2
13687-EP2292228A1
13687-EP2292597A1
13687-EP2292615A1
13687-EP2292620A2
13687-EP2292628A2
13687-EP2295415A1
13687-EP2295424A1
13687-EP2295429A1
13687-EP2295433A2
13687-EP2295437A1
13687-EP2298734A2
13687-EP2298742A1
13687-EP2298761A1
13687-EP2298764A1
13687-EP2298765A1
13687-EP2298770A1
13687-EP2298775A1
13687-EP2301928A1
13687-EP2301929A1
13687-EP2301933A1
13687-EP2301935A1
13687-EP2305250A1
13687-EP2305629A1
13687-EP2305651A1
13687-EP2305652A2
13687-EP2305667A2
13687-EP2305673A1
13687-EP2305674A1
13687-EP2305678A1
13687-EP2305679A1
13687-EP2305682A1
13687-EP2305687A1
13687-EP2308479A2
13687-EP2308510A1
13687-EP2308562A2
13687-EP2308812A2
13687-EP2308828A2
13687-EP2308849A1
13687-EP2308854A1
13687-EP2308867A2
13687-EP2308870A2
13687-EP2308873A1
13687-EP2308875A1
13687-EP2308879A1
13687-EP2308880A1
13687-EP2311796A1
13687-EP2311797A1
13687-EP2311798A1
13687-EP2311799A1
13687-EP2311802A1
13687-EP2311803A1
13687-EP2311807A1
13687-EP2311815A1
13687-EP2311818A1
13687-EP2311827A1
13687-EP2311829A1
13687-EP2311831A1
13687-EP2311834A1
13687-EP2314590A1
13687-EP2316459A1
13687-EP2316836A1
13687-EP2371811A2
13687-EP2372017A1
21503-EP2270006A1
21503-EP2292628A2
21503-EP2295402A2
21503-EP2314295A1
57342-EP2284166A1
57342-EP2298762A2
57342-EP2298769A1
57342-EP2308878A2
77294-EP2305687A1
77294-EP2308849A1
Molybdoceric acid (H8 Ce Mo12 O42), eicosahydrate
Dimethylamine, anhydrous [UN1032] [Flammable gas]
148075-EP2280005A1
148075-EP2289884A1
21249-13-8 (sulfate)
30781-73-8 (nitrate)
Dimethylamine solution, 40 wt. % in water 250g
Dimethylamine solution, purum, 33% in absolute ethanol (~5.6 M)
InChI=1/C2H7N/c1-3-2/h3H,1-2H
23307-05-3 (sulfate[1:1])
IUPAC nameN-methylmethanamine
SMILESCNC
InchiInChI=1S/C2H7N/c1-3-2/h3H,1-2H3
FormulaC2H7N
PubChem ID674
Molweight45.085
LogP-0.19
Atoms10
Bonds9
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAmines

mVOC Specific Details

Volatilization
A pKa of 10.73(1) indicates dimethylamine will exist almost entirely in the cation form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil surfaces is not expected to be an important fate process(2). Dimethylamine is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1,520 mm Hg(3).
Literature: (1) Perrin DD; Dissociation constants of organic bases in aqueous solution. IUPAC Chem Data Ser, Buttersworth, London (1965) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1985)
Soil Adsorption
The adsorption isotherm for dimethylamine in 5 soils was linear and resulted in a mean Koc of 434.9(1). A Koc value of 508 was reported for dimethylamine in lake sediment(2). According to a classification scheme(3), this Koc data suggests that dimethylamine is expected to have moderate mobility in soil.
Literature: (1) Rao PSC, Davidson JM; Retention and Transformation of Selected Pesticides and Phosphorus in Soil-Water Systems, A Critical Review. Washington, DC: USEPA-600/S3-82-060 (1982) (2) von Oepen B et al; Chemosphere 22: 285-304 (1991) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1520 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficile R005nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R107nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficile R005brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R107brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo


Thiirane

Mass-Spectra

Compound Details

Synonymous names
Thiacyclopropane
Aethylensulfid
ethylenesulfide
Epithioethane
Dimethylene sulfide
Ethylene episulfide
Ethylene episulphide
Sulfurane
Ethylene sulphide
Thiirane
VOVUARRWDCVURC-UHFFFAOYSA-N
Thiiran
ETHYLENE SULFIDE
AC1L1TZV
AC1Q7FYU
ACMC-1AKDG
Aethylensulfid [German]
C2H4S
2,3-Dihydrothiirene
6858AF
Thiirene,3-dihydro-
WLN: T3STJ
Ethylene sulfide, 98%
CCRIS 782
CTK1D6264
E0133
NSC89690
C19419
HSDB 5489
HE073939
HE329965
CHEMBL3184935
DTXSID3049411
ACM420122
CHEBI:30977
DSSTox_GSID_49411
NSC 89690
NSC-89690
ANW-43979
SC-19359
LS-68549
FCH1115047
DSSTox_RID_83486
MFCD00005159
DSSTox_CID_29371
TR-031645
RTR-031645
A2W5165740
AI3-52351
Thiirene, 2,3-dihydro-
UNII-A2W5165740
Tox21_202917
420-12-2
NCGC00260463-01
EINECS 206-993-9
CAS-420-12-2
MolPort-001-782-825
55446-EP2308865A1
55446-EP2292597A1
54047-EP2371811A2
54047-EP2308865A1
54047-EP2308562A2
54047-EP2308510A1
54047-EP2292593A2
54047-EP2281818A1
54047-EP2270010A1
Ethylene sulfide, purum, >=97.5% (GC)
InChI=1/C2H4S/c1-2-3-1/h1-2H
IUPAC namethiirane
SMILESC1CS1
InchiInChI=1S/C2H4S/c1-2-3-1/h1-2H2
FormulaC2H4S
PubChem ID9865
Molweight60.11
LogP0.53
Atoms7
Bonds7
H-bond Acceptor0
H-bond Donor0
Chemical Classificationthioethers sulfur compounds sulfides heterocyclic compounds

mVOC Specific Details

Boiling Point
DegreeReference
decomposes at 57 deg CLide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-484
Volatilization
The Henry's Law constant for ethylene sulfide is estimated as 3.5X10-4 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that ethylene sulfide is expect is expected to volatilize from water surfaces(2). 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)(2) is estimated as 8 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as approximately 5 days(SRC). Ethylene sulfide 's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Ethylene sulfide is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 250 mm Hg(3).
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) (3) Zwolinski BJ, Wilhoit RC; Handbook of vapor pressures and heats of vaporizaton of hydrocarbons and related compounds. API44-TRC101. College Station, TX: Thermodynamcs Research Center (1971)
Solubility
Slightly soluble in ethanol and ether; soluble in acetone and chloroform
Literature: Lide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-484
Literature: #In water, 2.8X10+4 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver.3.12. Nov 30, 2004. Available from, as of Jul 23, 2008: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of ethylene sulfide can be estimated to be 26(SRC). According to a classification scheme(2), this estimated Koc value suggests that ethylene sulfide is expected to have very high mobility in soil.
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
250 mm Hg at 25 deg CZwolinski BJ, Wilhoit RC; Handbook of vapor pressures and heats of vaporizaton of hydrocarbons and related compounds. API44-TRC101. College Station, TX: Thermodynamcs Research Center (1971)

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficile R005nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R013nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R107nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficile R005brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R013brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R107brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes