4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile

C14H10ClNS — CID 59604553

IUPAC4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile
SMILESCc1cc(Sc2ccccc2Cl)ccc1C#N
InChIInChI=1S/C14H10ClNS/c1-10-8-12(7-6-11(10)9-16)17-14-5-3-2-4-13(14)15/h2-8H,1H3
InChIKeyYKVLCISXNQHVTD-UHFFFAOYSA-N
MW259.76 g/mol
LogP4.67
Rot. Bonds2

About 4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile

4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile (PubChem CID 59604553) has the molecular formula C14H10ClNS and a molecular weight of 259.76 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile
PubChem CID59604553
Molecular FormulaC14H10ClNS
Molecular Weight259.76 g/mol
Exact Mass259.02
IUPAC Name4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile
SMILESCc1cc(Sc2ccccc2Cl)ccc1C#N
InChIInChI=1S/C14H10ClNS/c1-10-8-12(7-6-11(10)9-16)17-14-5-3-2-4-13(14)15/h2-8H,1H3
InChIKeyYKVLCISXNQHVTD-UHFFFAOYSA-N
XLogP4.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile?
The IUPAC name of 4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile (CID 59604553) is 4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile.
What is the SMILES notation for 4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile?
The canonical SMILES for 4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile is Cc1cc(Sc2ccccc2Cl)ccc1C#N.
What is the InChIKey of 4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile?
The InChIKey is YKVLCISXNQHVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNS/c1-10-8-12(7-6-11(10)9-16)17-14-5-3-2-4-13(14)15/h2-8H,1H3.
What are the key properties of 4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile?
4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile has a molecular weight of 259.76 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile is sourced from PubChem (CID 59604553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).