[2-(3-chlorophenyl)-1-cyanoethyl] thiocyanate

C10H7ClN2S — CID 2831149

IUPAC[2-(3-chlorophenyl)-1-cyanoethyl] thiocyanate
SMILESN#CSC(C#N)Cc1cccc(Cl)c1
InChIInChI=1S/C10H7ClN2S/c11-9-3-1-2-8(4-9)5-10(6-12)14-7-13/h1-4,10H,5H2
InChIKeyNOSBUFMQYHAZOZ-UHFFFAOYSA-N
MW222.70 g/mol
LogP2.99
Rot. Bonds3

About [2-(3-chlorophenyl)-1-cyanoethyl] thiocyanate

[2-(3-chlorophenyl)-1-cyanoethyl] thiocyanate (PubChem CID 2831149) has the molecular formula C10H7ClN2S and a molecular weight of 222.70 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-1-cyanoethyl] thiocyanate.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-1-cyanoethyl] thiocyanate
PubChem CID2831149
Molecular FormulaC10H7ClN2S
Molecular Weight222.70 g/mol
Exact Mass222.00
IUPAC Name[2-(3-chlorophenyl)-1-cyanoethyl] thiocyanate
SMILESN#CSC(C#N)Cc1cccc(Cl)c1
InChIInChI=1S/C10H7ClN2S/c11-9-3-1-2-8(4-9)5-10(6-12)14-7-13/h1-4,10H,5H2
InChIKeyNOSBUFMQYHAZOZ-UHFFFAOYSA-N
XLogP2.99
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.70
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

Benzonitrile, m-chloro-
CID 13015
m-Chlorophenylacetonitrile
CID 73722
2-Chlorobenzyl Thiocyanate
CID 286723
(4-Chlorophenyl)methyl thiocyanate
CID 96152
Propanedinitrile, ((3-chlorophenyl)methylene)-
CID 97067
Malononitrile, (m-chlorophenyl)-
CID 57536
3-Phenyl-2-thiocyanato-propionitrile
CID 2831148
2-(3-Chloro-2-fluorophenyl)acetonitrile
CID 2773724
3-Chloro-4-fluorobenzyl cyanide
CID 2773725
5-Chloro-2-fluorophenylacetonitrile
CID 2773726
3-(3-Chlorophenyl)propanenitrile
CID 10464681
2-(((4-Chlorophenyl)methyl)sulfanyl)acetonitrile
CID 28958499

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-1-cyanoethyl] thiocyanate?
The IUPAC name of [2-(3-chlorophenyl)-1-cyanoethyl] thiocyanate (CID 2831149) is [2-(3-chlorophenyl)-1-cyanoethyl] thiocyanate.
What is the SMILES notation for [2-(3-chlorophenyl)-1-cyanoethyl] thiocyanate?
The canonical SMILES for [2-(3-chlorophenyl)-1-cyanoethyl] thiocyanate is N#CSC(C#N)Cc1cccc(Cl)c1.
What is the InChIKey of [2-(3-chlorophenyl)-1-cyanoethyl] thiocyanate?
The InChIKey is NOSBUFMQYHAZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2S/c11-9-3-1-2-8(4-9)5-10(6-12)14-7-13/h1-4,10H,5H2.
What are the key properties of [2-(3-chlorophenyl)-1-cyanoethyl] thiocyanate?
[2-(3-chlorophenyl)-1-cyanoethyl] thiocyanate has a molecular weight of 222.70 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-1-cyanoethyl] thiocyanate is sourced from PubChem (CID 2831149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).