2-[(2-chlorophenyl)methyl]thiolane-2-carbonitrile

C12H12ClNS — CID 83173466

IUPAC2-[(2-chlorophenyl)methyl]thiolane-2-carbonitrile
SMILESN#CC1(Cc2ccccc2Cl)CCCS1
InChIInChI=1S/C12H12ClNS/c13-11-5-2-1-4-10(11)8-12(9-14)6-3-7-15-12/h1-2,4-5H,3,6-8H2
InChIKeyUGSWHACPRVRJCW-UHFFFAOYSA-N
MW237.75 g/mol
LogP3.67
Rot. Bonds2

About 2-[(2-chlorophenyl)methyl]thiolane-2-carbonitrile

2-[(2-chlorophenyl)methyl]thiolane-2-carbonitrile (PubChem CID 83173466) has the molecular formula C12H12ClNS and a molecular weight of 237.75 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]thiolane-2-carbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]thiolane-2-carbonitrile
PubChem CID83173466
Molecular FormulaC12H12ClNS
Molecular Weight237.75 g/mol
Exact Mass237.04
IUPAC Name2-[(2-chlorophenyl)methyl]thiolane-2-carbonitrile
SMILESN#CC1(Cc2ccccc2Cl)CCCS1
InChIInChI=1S/C12H12ClNS/c13-11-5-2-1-4-10(11)8-12(9-14)6-3-7-15-12/h1-2,4-5H,3,6-8H2
InChIKeyUGSWHACPRVRJCW-UHFFFAOYSA-N
XLogP3.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.75
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(2-chlorophenyl)methyl]thiolane-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]thiolane-2-carbonitrile?
The IUPAC name of 2-[(2-chlorophenyl)methyl]thiolane-2-carbonitrile (CID 83173466) is 2-[(2-chlorophenyl)methyl]thiolane-2-carbonitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]thiolane-2-carbonitrile?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]thiolane-2-carbonitrile is N#CC1(Cc2ccccc2Cl)CCCS1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]thiolane-2-carbonitrile?
The InChIKey is UGSWHACPRVRJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNS/c13-11-5-2-1-4-10(11)8-12(9-14)6-3-7-15-12/h1-2,4-5H,3,6-8H2.
What are the key properties of 2-[(2-chlorophenyl)methyl]thiolane-2-carbonitrile?
2-[(2-chlorophenyl)methyl]thiolane-2-carbonitrile has a molecular weight of 237.75 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]thiolane-2-carbonitrile is sourced from PubChem (CID 83173466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).