2-benzylsulfanyl-6-chlorobenzonitrile

C14H10ClNS — CID 60677586

IUPAC2-benzylsulfanyl-6-chlorobenzonitrile
SMILESN#Cc1c(Cl)cccc1SCc1ccccc1
InChIInChI=1S/C14H10ClNS/c15-13-7-4-8-14(12(13)9-16)17-10-11-5-2-1-3-6-11/h1-8H,10H2
InChIKeyJDPBRBDDGDOEPG-UHFFFAOYSA-N
MW259.76 g/mol
LogP4.50
Rot. Bonds3

About 2-benzylsulfanyl-6-chlorobenzonitrile

2-benzylsulfanyl-6-chlorobenzonitrile (PubChem CID 60677586) has the molecular formula C14H10ClNS and a molecular weight of 259.76 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-chlorobenzonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-6-chlorobenzonitrile
PubChem CID60677586
Molecular FormulaC14H10ClNS
Molecular Weight259.76 g/mol
Exact Mass259.02
IUPAC Name2-benzylsulfanyl-6-chlorobenzonitrile
SMILESN#Cc1c(Cl)cccc1SCc1ccccc1
InChIInChI=1S/C14H10ClNS/c15-13-7-4-8-14(12(13)9-16)17-10-11-5-2-1-3-6-11/h1-8H,10H2
InChIKeyJDPBRBDDGDOEPG-UHFFFAOYSA-N
XLogP4.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-chlorobenzonitrile?
The IUPAC name of 2-benzylsulfanyl-6-chlorobenzonitrile (CID 60677586) is 2-benzylsulfanyl-6-chlorobenzonitrile.
What is the SMILES notation for 2-benzylsulfanyl-6-chlorobenzonitrile?
The canonical SMILES for 2-benzylsulfanyl-6-chlorobenzonitrile is N#Cc1c(Cl)cccc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-6-chlorobenzonitrile?
The InChIKey is JDPBRBDDGDOEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNS/c15-13-7-4-8-14(12(13)9-16)17-10-11-5-2-1-3-6-11/h1-8H,10H2.
What are the key properties of 2-benzylsulfanyl-6-chlorobenzonitrile?
2-benzylsulfanyl-6-chlorobenzonitrile has a molecular weight of 259.76 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-chlorobenzonitrile is sourced from PubChem (CID 60677586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).