2-Cyanopropan-2-yl benzodithioate

C₁₁H₁₁NS₂CAS 201611-85-0221.34 g/mol

Open in Covalent MOL file

Nitrile Sulfide

Properties

Molecular formula: C₁₁H₁₁NS₂
Molar mass: 221.34 g/mol
Exact mass: 221.0333 Da
logP: 3.40Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H317 May cause an allergic skin reaction95.1% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

Identifiers

CAS number

201611-85-0

SMILES

CC(C)(C#N)SC(=S)C1=CC=CC=C1

InChIKey

IDSLBLWCPSAZBL-UHFFFAOYSA-N

InChI

InChI=1S/C11H11NS2/c1-11(2,8-12)14-10(13)9-6-4-3-5-7-9/h3-7H,1-2H3

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

Names and synonyms

1 names

2-Cyanopropan-2-yl benzenecarbodithioate

Work with 2-Cyanopropan-2-yl benzodithioate

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

2-Phenyl-2-propyl benzodithioate201611-77-054 % similar 4-Cyano-4-(thiobenzoylthio)pentanoic acid201611-92-950 % similar α-Methyl-α-phenylbenzeneacetonitrile5558-67-837 % similar Thiobenzophenone1450-31-334 % similar 2-Hydroxy-2-methyl-1-phenylpropan-1-one7473-98-533 % similar ((Phenylthioxomethyl)thio)acetic acid942-91-633 % similar 2,2-Dimethyl-1-phenyl-1-propanone938-16-932 % similar 2,4-Diphenyl-4-methyl-1-pentene6362-80-731 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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