2-(4-chlorophenyl)sulfanyl-2-cyclohexylacetonitrile

C14H16ClNS — CID 78965843

IUPAC2-(4-chlorophenyl)sulfanyl-2-cyclohexylacetonitrile
SMILESN#CC(Sc1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C14H16ClNS/c15-12-6-8-13(9-7-12)17-14(10-16)11-4-2-1-3-5-11/h6-9,11,14H,1-5H2
InChIKeyBNHXENXBBQCFKO-UHFFFAOYSA-N
MW265.81 g/mol
LogP4.90
Rot. Bonds3

About 2-(4-chlorophenyl)sulfanyl-2-cyclohexylacetonitrile

2-(4-chlorophenyl)sulfanyl-2-cyclohexylacetonitrile (PubChem CID 78965843) has the molecular formula C14H16ClNS and a molecular weight of 265.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-2-cyclohexylacetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-2-cyclohexylacetonitrile
PubChem CID78965843
Molecular FormulaC14H16ClNS
Molecular Weight265.81 g/mol
Exact Mass265.07
IUPAC Name2-(4-chlorophenyl)sulfanyl-2-cyclohexylacetonitrile
SMILESN#CC(Sc1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C14H16ClNS/c15-12-6-8-13(9-7-12)17-14(10-16)11-4-2-1-3-5-11/h6-9,11,14H,1-5H2
InChIKeyBNHXENXBBQCFKO-UHFFFAOYSA-N
XLogP4.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.81
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-2-cyclohexylacetonitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-2-cyclohexylacetonitrile (CID 78965843) is 2-(4-chlorophenyl)sulfanyl-2-cyclohexylacetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-2-cyclohexylacetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-2-cyclohexylacetonitrile is N#CC(Sc1ccc(Cl)cc1)C1CCCCC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-2-cyclohexylacetonitrile?
The InChIKey is BNHXENXBBQCFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNS/c15-12-6-8-13(9-7-12)17-14(10-16)11-4-2-1-3-5-11/h6-9,11,14H,1-5H2.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-2-cyclohexylacetonitrile?
2-(4-chlorophenyl)sulfanyl-2-cyclohexylacetonitrile has a molecular weight of 265.81 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-2-cyclohexylacetonitrile is sourced from PubChem (CID 78965843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).