chempirical

3-Mercapto-2-butanol

C4H10OSCAS 54812-86-1106.18 g/mol

Open in Covalent MOL file
HOSH
AlcoholThiol

Properties

Molecular formula
C4H10OS
Molar mass
106.18 g/mol
Exact mass
106.0452 Da
Density
1.01–1.017 g/mL
logP
0.69Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
54812-86-1
SMILES
CC(O)C(C)S
InChIKey
MJQWABQELVFQJL-UHFFFAOYSA-N
InChI
InChI=1S/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

5 names
  • 2-Butanol, 3-mercapto-
  • 2-Mercapto-3-butanol
  • 1,2-Dimethyl-2-mercaptoethanol
  • 3-Sulfanylbutan-2-ol
  • 2-Mercapto-3-hydroxybutane

Work with 3-Mercapto-2-butanol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Rel-(2R,3S)-3-Mercapto-2-butanol37887-04-0Defined stereoisomer

Similar compounds

3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol54957-02-754 % similar (+)-2,3-Butanediol19132-06-050 % similar (2R,3R)-Butanediol24347-58-850 % similar 2,3-Butanedithiol4532-64-350 % similar 2,3-Butanediol513-85-950 % similar 3-Methyl-2-butanethiol2084-18-642 % similar 3-Methyl-2,4-pentanediol5683-44-342 % similar 3-Methyl-2-butanol598-75-442 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-(Ethylthio)ethanol110-77-0 Methionol505-10-2

Elsewhere

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