4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile

C14H9Cl2NS — CID 81282287

IUPAC4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile
SMILESCc1cc(Sc2ccc(Cl)c(Cl)c2)ccc1C#N
InChIInChI=1S/C14H9Cl2NS/c1-9-6-11(3-2-10(9)8-17)18-12-4-5-13(15)14(16)7-12/h2-7H,1H3
InChIKeyGESMAHVRVCHGQO-UHFFFAOYSA-N
MW294.21 g/mol
LogP5.32
Rot. Bonds2

About 4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile

4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile (PubChem CID 81282287) has the molecular formula C14H9Cl2NS and a molecular weight of 294.21 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile
PubChem CID81282287
Molecular FormulaC14H9Cl2NS
Molecular Weight294.21 g/mol
Exact Mass292.98
IUPAC Name4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile
SMILESCc1cc(Sc2ccc(Cl)c(Cl)c2)ccc1C#N
InChIInChI=1S/C14H9Cl2NS/c1-9-6-11(3-2-10(9)8-17)18-12-4-5-13(15)14(16)7-12/h2-7H,1H3
InChIKeyGESMAHVRVCHGQO-UHFFFAOYSA-N
XLogP5.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.21
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile?
The IUPAC name of 4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile (CID 81282287) is 4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile.
What is the SMILES notation for 4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile?
The canonical SMILES for 4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile is Cc1cc(Sc2ccc(Cl)c(Cl)c2)ccc1C#N.
What is the InChIKey of 4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile?
The InChIKey is GESMAHVRVCHGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NS/c1-9-6-11(3-2-10(9)8-17)18-12-4-5-13(15)14(16)7-12/h2-7H,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile?
4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile has a molecular weight of 294.21 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile is sourced from PubChem (CID 81282287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).