4-(3,4-dichlorophenyl)-2-methyl-6-methylsulfanyl-3-(methylsulfanylmethyl)benzonitrile

C17H15Cl2NS2 — CID 102182888

IUPAC4-(3,4-dichlorophenyl)-2-methyl-6-methylsulfanyl-3-(methylsulfanylmethyl)benzonitrile
SMILESCSCc1c(-c2ccc(Cl)c(Cl)c2)cc(SC)c(C#N)c1C
InChIInChI=1S/C17H15Cl2NS2/c1-10-13(8-20)17(22-3)7-12(14(10)9-21-2)11-4-5-15(18)16(19)6-11/h4-7H,9H2,1-3H3
InChIKeyGZFQICSQNTZFMZ-UHFFFAOYSA-N
MW368.35 g/mol
LogP6.43
Rot. Bonds4

About 4-(3,4-dichlorophenyl)-2-methyl-6-methylsulfanyl-3-(methylsulfanylmethyl)benzonitrile

4-(3,4-dichlorophenyl)-2-methyl-6-methylsulfanyl-3-(methylsulfanylmethyl)benzonitrile (PubChem CID 102182888) has the molecular formula C17H15Cl2NS2 and a molecular weight of 368.35 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-methyl-6-methylsulfanyl-3-(methylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-methyl-6-methylsulfanyl-3-(methylsulfanylmethyl)benzonitrile
PubChem CID102182888
Molecular FormulaC17H15Cl2NS2
Molecular Weight368.35 g/mol
Exact Mass367.00
IUPAC Name4-(3,4-dichlorophenyl)-2-methyl-6-methylsulfanyl-3-(methylsulfanylmethyl)benzonitrile
SMILESCSCc1c(-c2ccc(Cl)c(Cl)c2)cc(SC)c(C#N)c1C
InChIInChI=1S/C17H15Cl2NS2/c1-10-13(8-20)17(22-3)7-12(14(10)9-21-2)11-4-5-15(18)16(19)6-11/h4-7H,9H2,1-3H3
InChIKeyGZFQICSQNTZFMZ-UHFFFAOYSA-N
XLogP6.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.35
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3,4-dichlorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile
CID 902187
2-amino-4-(3,4-dichlorophenyl)-6-ethyl-5-methylpyridine-3-carbonitrile
CID 4634661
7-(4-methylphenyl)-5-methylsulfanyl-2,3-dihydro-1H-indene-4-carbonitrile
CID 101432762
4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136863117
3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 3766828
6-(3,4-dichlorophenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656656
6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 94961223
4-(3,4-dichlorophenyl)-2-(pyridin-4-ylmethoxy)thiophene-3-carbonitrile
CID 137404215
4-[3-chloro-4-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588074
3-amino-4-(3,4-dichlorophenyl)thiophene-2-carbonitrile
CID 82123527
2-amino-6-(2,4-dichlorophenyl)-5-methyl-4-(4-propan-2-ylphenyl)pyridine-3-carbonitrile
CID 3333698
4-(3,4-dichlorophenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile
CID 136863118

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-methyl-6-methylsulfanyl-3-(methylsulfanylmethyl)benzonitrile?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-methyl-6-methylsulfanyl-3-(methylsulfanylmethyl)benzonitrile (CID 102182888) is 4-(3,4-dichlorophenyl)-2-methyl-6-methylsulfanyl-3-(methylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-methyl-6-methylsulfanyl-3-(methylsulfanylmethyl)benzonitrile?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-methyl-6-methylsulfanyl-3-(methylsulfanylmethyl)benzonitrile is CSCc1c(-c2ccc(Cl)c(Cl)c2)cc(SC)c(C#N)c1C.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-methyl-6-methylsulfanyl-3-(methylsulfanylmethyl)benzonitrile?
The InChIKey is GZFQICSQNTZFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NS2/c1-10-13(8-20)17(22-3)7-12(14(10)9-21-2)11-4-5-15(18)16(19)6-11/h4-7H,9H2,1-3H3.
What are the key properties of 4-(3,4-dichlorophenyl)-2-methyl-6-methylsulfanyl-3-(methylsulfanylmethyl)benzonitrile?
4-(3,4-dichlorophenyl)-2-methyl-6-methylsulfanyl-3-(methylsulfanylmethyl)benzonitrile has a molecular weight of 368.35 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-methyl-6-methylsulfanyl-3-(methylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 102182888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).