2-chloro-3-sulfanylprop-2-enenitrile

C3H2ClNS — CID 173353373

IUPAC2-chloro-3-sulfanylprop-2-enenitrile
SMILESN#CC(Cl)=CS
InChIInChI=1S/C3H2ClNS/c4-3(1-5)2-6/h2,6H
InChIKeyRATAWSMCVSZKEH-UHFFFAOYSA-N
MW119.58 g/mol
LogP1.52
Rot. Bonds

About 2-chloro-3-sulfanylprop-2-enenitrile

2-chloro-3-sulfanylprop-2-enenitrile (PubChem CID 173353373) has the molecular formula C3H2ClNS and a molecular weight of 119.58 g/mol. Its IUPAC name is 2-chloro-3-sulfanylprop-2-enenitrile.

Molecular Properties

Compound Name2-chloro-3-sulfanylprop-2-enenitrile
PubChem CID173353373
Molecular FormulaC3H2ClNS
Molecular Weight119.58 g/mol
Exact Mass118.96
IUPAC Name2-chloro-3-sulfanylprop-2-enenitrile
SMILESN#CC(Cl)=CS
InChIInChI=1S/C3H2ClNS/c4-3(1-5)2-6/h2,6H
InChIKeyRATAWSMCVSZKEH-UHFFFAOYSA-N
XLogP1.52
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.58
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-chloroprop-2-enenitrile
CID 54324787
2-(sulfanylmethylidene)propanedinitrile
CID 19801161
dipotassium;hydride;2-(sulfanylmethylidene)propanedinitrile
CID 173458500
(E)-2-chloroprop-1-ene-1-thiol
CID 143576946
krypton;oxalonitrile
CID 158797974
(Z)-2-chloro-3-cyclopentylsulfanylprop-2-enenitrile
CID 19771903
(2Z)-3,4-dioxo-2-(sulfanylmethylidene)butanenitrile
CID 59081856
2-chloro-4,4-dimethylhepta-2,6-dienenitrile
CID 123666836
(Z)-2-chloro-3-(4-chloroanilino)prop-2-enenitrile
CID 102248601
3,3-dichloroprop-2-enenitrile
CID 11535554
(Z)-2-phenyl-3-sulfanylprop-2-enenitrile
CID 134999873
(Z)-3-amino-2,3-dichloroprop-2-enenitrile
CID 55290271

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-sulfanylprop-2-enenitrile?
The IUPAC name of 2-chloro-3-sulfanylprop-2-enenitrile (CID 173353373) is 2-chloro-3-sulfanylprop-2-enenitrile.
What is the SMILES notation for 2-chloro-3-sulfanylprop-2-enenitrile?
The canonical SMILES for 2-chloro-3-sulfanylprop-2-enenitrile is N#CC(Cl)=CS.
What is the InChIKey of 2-chloro-3-sulfanylprop-2-enenitrile?
The InChIKey is RATAWSMCVSZKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2ClNS/c4-3(1-5)2-6/h2,6H.
What are the key properties of 2-chloro-3-sulfanylprop-2-enenitrile?
2-chloro-3-sulfanylprop-2-enenitrile has a molecular weight of 119.58 g/mol, XLogP of 1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-sulfanylprop-2-enenitrile is sourced from PubChem (CID 173353373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).