2-chloro-6-phenylsulfanylbenzonitrile

C13H8ClNS — CID 3769155

IUPAC2-chloro-6-phenylsulfanylbenzonitrile
SMILESN#Cc1c(Cl)cccc1Sc1ccccc1
InChIInChI=1S/C13H8ClNS/c14-12-7-4-8-13(11(12)9-15)16-10-5-2-1-3-6-10/h1-8H
InChIKeyJOIHPWZUQCSMJJ-UHFFFAOYSA-N
MW245.73 g/mol
LogP4.36
Rot. Bonds2

About 2-chloro-6-phenylsulfanylbenzonitrile

2-chloro-6-phenylsulfanylbenzonitrile (PubChem CID 3769155) has the molecular formula C13H8ClNS and a molecular weight of 245.73 g/mol. Its IUPAC name is 2-chloro-6-phenylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-chloro-6-phenylsulfanylbenzonitrile
PubChem CID3769155
Molecular FormulaC13H8ClNS
Molecular Weight245.73 g/mol
Exact Mass245.01
IUPAC Name2-chloro-6-phenylsulfanylbenzonitrile
SMILESN#Cc1c(Cl)cccc1Sc1ccccc1
InChIInChI=1S/C13H8ClNS/c14-12-7-4-8-13(11(12)9-15)16-10-5-2-1-3-6-10/h1-8H
InChIKeyJOIHPWZUQCSMJJ-UHFFFAOYSA-N
XLogP4.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-phenylsulfanylbenzonitrile?
The IUPAC name of 2-chloro-6-phenylsulfanylbenzonitrile (CID 3769155) is 2-chloro-6-phenylsulfanylbenzonitrile.
What is the SMILES notation for 2-chloro-6-phenylsulfanylbenzonitrile?
The canonical SMILES for 2-chloro-6-phenylsulfanylbenzonitrile is N#Cc1c(Cl)cccc1Sc1ccccc1.
What is the InChIKey of 2-chloro-6-phenylsulfanylbenzonitrile?
The InChIKey is JOIHPWZUQCSMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNS/c14-12-7-4-8-13(11(12)9-15)16-10-5-2-1-3-6-10/h1-8H.
What are the key properties of 2-chloro-6-phenylsulfanylbenzonitrile?
2-chloro-6-phenylsulfanylbenzonitrile has a molecular weight of 245.73 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-phenylsulfanylbenzonitrile is sourced from PubChem (CID 3769155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).