2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile

C12H13ClN2S — CID 62496053

IUPAC2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile
SMILESN#Cc1c(Cl)cccc1N1CCCSCC1
InChIInChI=1S/C12H13ClN2S/c13-11-3-1-4-12(10(11)9-14)15-5-2-7-16-8-6-15/h1,3-4H,2,5-8H2
InChIKeyVSWNXJQSOXUPQV-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.15
Rot. Bonds1

About 2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile

2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile (PubChem CID 62496053) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile
PubChem CID62496053
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile
SMILESN#Cc1c(Cl)cccc1N1CCCSCC1
InChIInChI=1S/C12H13ClN2S/c13-11-3-1-4-12(10(11)9-14)15-5-2-7-16-8-6-15/h1,3-4H,2,5-8H2
InChIKeyVSWNXJQSOXUPQV-UHFFFAOYSA-N
XLogP3.15
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile?
The IUPAC name of 2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile (CID 62496053) is 2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile.
What is the SMILES notation for 2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile?
The canonical SMILES for 2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile is N#Cc1c(Cl)cccc1N1CCCSCC1.
What is the InChIKey of 2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile?
The InChIKey is VSWNXJQSOXUPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c13-11-3-1-4-12(10(11)9-14)15-5-2-7-16-8-6-15/h1,3-4H,2,5-8H2.
What are the key properties of 2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile?
2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile has a molecular weight of 252.77 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile is sourced from PubChem (CID 62496053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).