1,4-Butanedithiol

C₄H₁₀S₂CAS 1191-08-8122.24 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₄H₁₀S₂
Molar mass: 122.24 g/mol
Exact mass: 122.0224 Da
Melting point: −53.9 °C
Boiling point: 195.5 °C
logP: 1.63Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1191-08-8

SMILES

SCCCCS

InChIKey

SMTOKHQOVJRXLK-UHFFFAOYSA-N

InChI

InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2

Weigh it out

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

Names and synonyms

4 names

Tetramethylenedithiol
1,4-Dimercaptobutane
NSC 60198
1,4-Dithiolbutane

Work with 1,4-Butanedithiol

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

1,6-Hexanedithiol1191-43-189 % similar 1,8-Octanedithiol1191-62-489 % similar 1,10-Decanedithiol1191-67-989 % similar 1,9-Nonanedithiol3489-28-989 % similar 1,5-Pentanedithiol928-98-389 % similar Propane-1,3-dithiol109-80-878 % similar 1-Pentanethiol110-66-757 % similar Ethane-1,2-dithiol540-63-656 % similar

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

Same formula

Diethyl disulfide110-81-6 1,2-Butanedithiol16128-68-0 Methyl propyl disulfide2179-60-4 2,3-Butanedithiol4532-64-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook