Results for:
PubChem ID: 5447

2-(2-hydroxyethylsulfanyl)ethanol

Mass-Spectra

Compound Details

Synonymous names
thiodiglycol
2,2'-Thiodiethanol
111-48-8
Thiodiethanol
Thiodiethylene glycol
Tedegyl
Bis(2-hydroxyethyl) sulfide
Kromfax solvent
Ethanol, 2,2'-thiobis-
Bis(2-hydroxyethyl)sulfide
2,2'-THIOBISETHANOL
2,2'-Thiodiglycol
Glyecine A
Di(2-hydroxyethyl) sulfide
2,2-Thiodiethanol
2-(2-hydroxyethylsulfanyl)ethanol
Bis(2-hydroxyethyl) thioether
bis(hydroxyethyl)sulfide
beta-Hydroxyethyl sulfide
Sulfide, bis(2-hydroxyethyl)
Thiodiglycol [INN]
Thiodiglycolum
Tiodiglicol
Tiodiglicolo
Ethanol, 2,2'-thiodi-
Dihydroxyethyl sulfide
Diethanol sulfide
Bis(beta-hydroxyethyl) sulfide
beta,beta'-Dihydroxyethyl sulfide
beta,beta'-Dihydroxydiethyl sulfide
Bis(beta-hydroxyethyl)sulfide
2-[(2-hydroxyethyl)sulfanyl]ethan-1-ol
2,2'-Thiobis(ethanol)
3-Thiapentane-1,5-diol
beta-Thiodiglycol
Kromfax@ Solvent
NSC 6289
Bis(2-hydroxyethyl) sulphide
.beta.-Thiodiglycol
2-[(2-hydroxyethyl)thio]ethanol
NSC-6289
2,2'-Thiobis[ethanol]
2,2'-sulfanediyldiethanol
.beta.-Hydroxyethyl sulfide
Bis(b-hydroxyethyl) sulfide
beta-Bis(hydroxyethyl) sulfide
DTXSID6026878
CHEBI:75184
.beta.-Bis(hydroxyethyl) sulfide
Bis(.beta.-hydroxyethyl) sulfide
9BW5T43J04
MFCD00002910
.beta.,.beta.'-Dihydroxyethyl sulfide
.beta.,.beta.'-Dihydroxydiethyl sulfide
NCGC00095074-01
DTXCID506878
Tiodiglicolo [DCIT]
2,2'-sulfobisethanol
Tiodiglicol [INN-Spanish]
Thiodiglycolum [INN-Latin]
28516-38-3
CAS-111-48-8
HSDB 7482
EINECS 203-874-3
BRN 1236325
UNII-9BW5T43J04
AI3-05541
Ethanol,2'-thiodi-
Ethanol,2'-thiobis-
2-Hydroxyethyl Sulfide
Spectrum_001701
2-Methylsulfone ethanol
beta-hydroxyethyl sulfid
2,2'-Thiodi-Ethanol
2,2'-Thiobis-Ethanol
Spectrum2_000407
Spectrum4_000213
EC 203-874-3
THIODIGLYCOL [HSDB]
THIODIGLYCOL [INCI]
WLN: Q2S2Q
SCHEMBL40132
KBioGR_000845
KBioSS_002181
1,5-dihydroxy-3-thiapentane
2,2'-thiobis(ethan-1-ol)
SPECTRUM1503325
2-(2-hydroxyethylthio)ethanol
bis-(2-hydroxyethyl) sulphide
SPBio_000334
CHEMBL444480
SCHEMBL6679983
KBio2_002181
KBio2_004749
KBio2_007317
2,2'-Thiodiethanol, >=99%
NSC6289
HMS1922I18
Pharmakon1600-01503325
2,2'-THIODIETHANOL [MI]
HY-B0913
Tox21_111413
Tox21_200827
CCG-39716
NSC758456
STL302034
AKOS009031578
Tox21_111413_1
MCULE-5502656030
NSC-758456
1ST159274_C
NCGC00095074-02
NCGC00095074-03
NCGC00095074-05
NCGC00258381-01
2,2'-Thiodiethanol, >=99.0% (GC)
SBI-0051909.P002
DB-060096
NS00009553
T0202
2,2'-Thiodiethanol, purum, >=95.0% (GC)
2,2'-Thiodiethanol 1000 microg/mL in Methanol
AB00052435_02
2,2'-Thiodiethanol, puriss., >=98.5% (GC)
A802371
Q418117
SR-01000872773
J-002590
SR-01000872773-1
InChI=1/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H
2,2'-Thiodiethanol, >=99.0%, suitable for amino acid analysis
2,2'-Thiodiethanol; 2,2'-Thiobis(ethanol), Bis(2-hydroxyethyl) sulfide, Thiodiethylene glycol, Thiodiglycol
Microorganism:

No

IUPAC name2-(2-hydroxyethylsulfanyl)ethanol
SMILESC(CSCCO)O
InchiInChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2
FormulaC4H10O2S
PubChem ID5447
Molweight122.19
LogP-0.6
Atoms7
Bonds4
H-bond Acceptor3
H-bond Donor2
Chemical Classificationalcohols sulfides sulfur compounds thioethers
CHEBI-ID75184
Supernatural-IDSN0455751

mVOC Specific Details

Boiling Point
DegreeReference
282 deg CLide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-52
Volatilization
The Henry's Law constant for thiodiglycol is estimated as 1.9X10-9 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that thiodiglycol is expected to be essentially nonvolatile from water surfaces(2) and moist soil surfaces(SRC). Thiodiglycol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.00323 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) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)
Soil Adsorption
The Koc of thiodiglycol is estimated as 11(SRC), using a log Kow of -0.63(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that thiodigylcol is expected to have very high mobility in soil. The sorption of thiodiglycol was determined in 6 soils that were characteristic of US military installations(4). After 24 hours of equilibration, 99-100% of the original mass of thiodiglycol remained in the aqueous phase for 5 of the 6 soils(4).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 10 (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: 17-28 (1983) (4) Lee KP, Allen HE; Environ Toxicol Chem 17: 1720-6 (1998)
Vapor Pressure
PressureReference
0.00323 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

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber Magnatumn/aItalian geographical areas ( Piedmont, Marche, Border region area between Emilia Romagna and Marche, Molise)Gioacchini et al. 2008
EukaryotaTuber Magnatumn/aItalian geographical areas ( Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche)Gioacchini et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no