2-(3-chlorophenyl)sulfinylcycloheptane-1-carbonitrile

C14H16ClNOS — CID 64690847

IUPAC2-(3-chlorophenyl)sulfinylcycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1S(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H16ClNOS/c15-12-6-4-7-13(9-12)18(17)14-8-3-1-2-5-11(14)10-16/h4,6-7,9,11,14H,1-3,5,8H2
InChIKeyUVFRCQIZHZXHHS-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.92
Rot. Bonds2

About 2-(3-chlorophenyl)sulfinylcycloheptane-1-carbonitrile

2-(3-chlorophenyl)sulfinylcycloheptane-1-carbonitrile (PubChem CID 64690847) has the molecular formula C14H16ClNOS and a molecular weight of 281.81 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfinylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfinylcycloheptane-1-carbonitrile
PubChem CID64690847
Molecular FormulaC14H16ClNOS
Molecular Weight281.81 g/mol
Exact Mass281.06
IUPAC Name2-(3-chlorophenyl)sulfinylcycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1S(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H16ClNOS/c15-12-6-4-7-13(9-12)18(17)14-8-3-1-2-5-11(14)10-16/h4,6-7,9,11,14H,1-3,5,8H2
InChIKeyUVFRCQIZHZXHHS-UHFFFAOYSA-N
XLogP3.92
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfinylcycloheptane-1-carbonitrile?
The IUPAC name of 2-(3-chlorophenyl)sulfinylcycloheptane-1-carbonitrile (CID 64690847) is 2-(3-chlorophenyl)sulfinylcycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(3-chlorophenyl)sulfinylcycloheptane-1-carbonitrile?
The canonical SMILES for 2-(3-chlorophenyl)sulfinylcycloheptane-1-carbonitrile is N#CC1CCCCCC1S(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)sulfinylcycloheptane-1-carbonitrile?
The InChIKey is UVFRCQIZHZXHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNOS/c15-12-6-4-7-13(9-12)18(17)14-8-3-1-2-5-11(14)10-16/h4,6-7,9,11,14H,1-3,5,8H2.
What are the key properties of 2-(3-chlorophenyl)sulfinylcycloheptane-1-carbonitrile?
2-(3-chlorophenyl)sulfinylcycloheptane-1-carbonitrile has a molecular weight of 281.81 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfinylcycloheptane-1-carbonitrile is sourced from PubChem (CID 64690847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).