3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol

C₈H₁₈OS₂CAS 54957-02-7194.35 g/mol

Open in Covalent MOL file

Alcohol Sulfide Thiol

Properties

Molecular formula: C₈H₁₈OS₂
Molar mass: 194.35 g/mol
Exact mass: 194.0799 Da
Density: 1.04–1.05 g/mL
logP: 2.20Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 4

Hazards

Warning

H335 May cause respiratory irritation12.1% of notifiers

Aggregated from 91 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P271, P304+P340, P319, P403+P233, P405, P501

Identifiers

CAS number

54957-02-7

SMILES

CC(O)C(C)SC(C)C(C)S

InChIKey

PHLKBLKTWMSFGF-UHFFFAOYSA-N

InChI

InChI=1S/C8H18OS2/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3

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Names and synonyms

4 names

2-Butanol, 3-[(2-mercapto-1-methylpropyl)thio]-
α-Methyl-β-mercaptopropyl α′-methyl-β′-hydroxypropyl sulfide
Thionol 966
3-[(3-Sulfanylbutan-2-yl)sulfanyl]butan-2-ol

Work with 3-[(2-Mercapto-1-methylpropyl)thio]-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

Similar compounds

Rel-(2R,3S)-3-Mercapto-2-butanol37887-04-054 % similar 3-Mercapto-2-butanol54812-86-154 % similar (+)-2,3-Butanediol19132-06-035 % similar (2R,3R)-Butanediol24347-58-835 % similar 2,3-Butanedithiol4532-64-335 % similar 2,3-Butanediol513-85-935 % similar 3-Methyl-2-butanethiol2084-18-631 % similar 3-Methyl-2,4-pentanediol5683-44-331 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(R)-(+)-t-Butyl-t-butane thiosulfinate67734-35-4

Elsewhere

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