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CHEMISTRY

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Chemistry

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Also known as: 22551-26-4, 3-methylthio-1,2-propanediol, 3-methylsulfanylpropane-1,2-diol, 3-methylthiopropane-1,2-diol, 3-(methylsulfanyl)propane-1,2-diol, Einecs 245-073-1

Molecular Formula

C₄H₁₀O₂S

Molecular Weight

122.19 g/mol

InChI Key

FXIHXPKPLPKPJH-UHFFFAOYSA-N

CAS 22551-26-4

1 2D Structure

CAS 22551-26-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methylsulfanylpropane-1,2-diol

2.1.2 InChI

InChI=1S/C4H10O2S/c1-7-3-4(6)2-5/h4-6H,2-3H2,1H3

2.1.3 InChI Key

FXIHXPKPLPKPJH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CSCC(CO)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 22551-26-4

2. 3-methylthio-1,2-propanediol

3. 3-methylsulfanylpropane-1,2-diol

4. 3-methylthiopropane-1,2-diol

5. 3-(methylsulfanyl)propane-1,2-diol

6. Einecs 245-073-1

7. S-methyl-thioglycerol

8. Schembl1049328

9. Fxihxpkplpkpjh-uhfffaoysa-

10. 3-(methylthio)propane-1,2-diol

11. Dtxsid00945205

12. 1,2-propanediol, 3-(methylthio)-

13. Akos006229273

14. 3-(methylsulfanyl)-1,2-propanediol #

15. Da-07931

16. Ft-0730852

17. Z1126770422

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₄H₁₀O₂S
Molecular Weight	122.19 g/mol
XLogP3	-0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	122.04015073 g/mol
Monoisotopic Mass	122.04015073 g/mol
Topological Polar Surface Area	65.8 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	40.7
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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