1-(4-chlorophenyl)sulfanylcyclobutane-1-carbonitrile

C11H10ClNS — CID 66143166

IUPAC1-(4-chlorophenyl)sulfanylcyclobutane-1-carbonitrile
SMILESN#CC1(Sc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C11H10ClNS/c12-9-2-4-10(5-3-9)14-11(8-13)6-1-7-11/h2-5H,1,6-7H2
InChIKeyPNQCWTURJKJKFY-UHFFFAOYSA-N
MW223.73 g/mol
LogP3.88
Rot. Bonds2

About 1-(4-chlorophenyl)sulfanylcyclobutane-1-carbonitrile

1-(4-chlorophenyl)sulfanylcyclobutane-1-carbonitrile (PubChem CID 66143166) has the molecular formula C11H10ClNS and a molecular weight of 223.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanylcyclobutane-1-carbonitrile
PubChem CID66143166
Molecular FormulaC11H10ClNS
Molecular Weight223.73 g/mol
Exact Mass223.02
IUPAC Name1-(4-chlorophenyl)sulfanylcyclobutane-1-carbonitrile
SMILESN#CC1(Sc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C11H10ClNS/c12-9-2-4-10(5-3-9)14-11(8-13)6-1-7-11/h2-5H,1,6-7H2
InChIKeyPNQCWTURJKJKFY-UHFFFAOYSA-N
XLogP3.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.73
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-chlorophenyl)sulfanylcyclobutane-1-carbonitrile (CID 66143166) is 1-(4-chlorophenyl)sulfanylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)sulfanylcyclobutane-1-carbonitrile is N#CC1(Sc2ccc(Cl)cc2)CCC1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanylcyclobutane-1-carbonitrile?
The InChIKey is PNQCWTURJKJKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNS/c12-9-2-4-10(5-3-9)14-11(8-13)6-1-7-11/h2-5H,1,6-7H2.
What are the key properties of 1-(4-chlorophenyl)sulfanylcyclobutane-1-carbonitrile?
1-(4-chlorophenyl)sulfanylcyclobutane-1-carbonitrile has a molecular weight of 223.73 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanylcyclobutane-1-carbonitrile is sourced from PubChem (CID 66143166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).