2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile

C14H9Cl2NS — CID 114017358

IUPAC2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile
SMILESCc1ccc(Sc2ccc(Cl)c(Cl)c2)c(C#N)c1
InChIInChI=1S/C14H9Cl2NS/c1-9-2-5-14(10(6-9)8-17)18-11-3-4-12(15)13(16)7-11/h2-7H,1H3
InChIKeyWNODETLTHIZYGY-UHFFFAOYSA-N
MW294.21 g/mol
LogP5.32
Rot. Bonds2

About 2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile

2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile (PubChem CID 114017358) has the molecular formula C14H9Cl2NS and a molecular weight of 294.21 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile
PubChem CID114017358
Molecular FormulaC14H9Cl2NS
Molecular Weight294.21 g/mol
Exact Mass292.98
IUPAC Name2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile
SMILESCc1ccc(Sc2ccc(Cl)c(Cl)c2)c(C#N)c1
InChIInChI=1S/C14H9Cl2NS/c1-9-2-5-14(10(6-9)8-17)18-11-3-4-12(15)13(16)7-11/h2-7H,1H3
InChIKeyWNODETLTHIZYGY-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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Related Compounds

2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile
CID 107930974
4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile
CID 81282287
2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile
CID 114017345
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile
CID 114017353
2-[(3-chloro-2-pyridinyl)sulfanyl]-5-methylbenzonitrile
CID 107930995
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile
CID 107931011
5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile
CID 55223970
5-amino-2-(4-methylphenyl)sulfanylbenzonitrile
CID 2767428
4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile
CID 59604553
(2-cyano-4-methylphenyl) thiocyanate
CID 142372966
5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 107930978
5-fluoro-2-(3-methylphenyl)sulfanylbenzonitrile
CID 63669230

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile (CID 114017358) is 2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile is Cc1ccc(Sc2ccc(Cl)c(Cl)c2)c(C#N)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile?
The InChIKey is WNODETLTHIZYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NS/c1-9-2-5-14(10(6-9)8-17)18-11-3-4-12(15)13(16)7-11/h2-7H,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile?
2-(3,4-dichlorophenyl)sulfanyl-5-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 2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile is sourced from PubChem (CID 114017358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).