3-Methyl-2-butanethiol

C₅H₁₂SCAS 2084-18-6104.21 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₅H₁₂S
Molar mass: 104.21 g/mol
Exact mass: 104.0660 Da
Density: 0.835–0.841 g/mL
Boiling point: 117–118 °C
logP: 1.96Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H225 Highly Flammable liquid and vapor100% of notifiers

Aggregated from 1,569 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

Identifiers

CAS number

2084-18-6

SMILES

CC(C)C(C)S

InChIKey

BFLXFRNPNMTTAA-UHFFFAOYSA-N

InChI

InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3

Weigh it out

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

Names and synonyms

1 names

2-Butanethiol, 3-methyl-

Work with 3-Methyl-2-butanethiol

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,3-Butanedithiol4532-64-362 % similar Rel-(2R,3S)-3-Mercapto-2-butanol37887-04-042 % similar 3-Mercapto-2-butanol54812-86-142 % similar 2,3-Dimethylbutane79-29-838 % similar 2,3,4-Trimethylpentane565-75-331 % similar 2-Propanethiol75-33-231 % similar 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol54957-02-731 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Pentanethiol110-66-7 2-Methyl-2-butanethiol1679-09-0 2-Methyl-1-butanethiol1878-18-8 2-Pentanethiol2084-19-7 Ethyl propyl sulfide4110-50-3 3-Methyl-1-butanethiol541-31-1 Butyl methyl sulfide628-29-5

Elsewhere

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