3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile

C18H16ClNOS2 — CID 2820041

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCC1(C)CC(=O)c2c(SCc3ccc(Cl)cc3)sc(C#N)c2C1
InChIInChI=1S/C18H16ClNOS2/c1-18(2)7-13-15(9-20)23-17(16(13)14(21)8-18)22-10-11-3-5-12(19)6-4-11/h3-6H,7-8,10H2,1-2H3
InChIKeyARJLTFGWIHELDC-UHFFFAOYSA-N
MW361.92 g/mol
LogP5.72
Rot. Bonds3

About 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile

3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile (PubChem CID 2820041) has the molecular formula C18H16ClNOS2 and a molecular weight of 361.92 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
PubChem CID2820041
Molecular FormulaC18H16ClNOS2
Molecular Weight361.92 g/mol
Exact Mass361.04
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCC1(C)CC(=O)c2c(SCc3ccc(Cl)cc3)sc(C#N)c2C1
InChIInChI=1S/C18H16ClNOS2/c1-18(2)7-13-15(9-20)23-17(16(13)14(21)8-18)22-10-11-3-5-12(19)6-4-11/h3-6H,7-8,10H2,1-2H3
InChIKeyARJLTFGWIHELDC-UHFFFAOYSA-N
XLogP5.72
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.92
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile with MolForge

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Related Compounds

5-Acetyl-4-(4-chlorophenyl)-2-propan-2-ylsulfanylthiophene-3-carbonitrile
CID 44480695
1-Acetyl-3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one
CID 2820045
3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820200
3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820190
3-[(4-chlorophenyl)methylsulfanyl]-1-[(E)-3-(dimethylamino)prop-2-enoyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one
CID 5715589
2(5-Acetyl-4-pCLPh-3-cyano-thienyl) MeSO
CID 23275578
Thiophene-3-carbonitrile, 5-acetyl-4-(4-chlorophenyl)-2-methylthio-
CID 627943
2-(4-Chlorophenyl)-3-oxo-3-(thiophen-2-yl)propanenitrile
CID 13470654
1-(4-chlorobenzoyl)-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one
CID 2820075
6-(4-methylphenyl)-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820211
trans-(2R,3S)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139270
3-(4-Chlorobenzoyl)thiophene-2-carbonitrile
CID 162418008

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile (CID 2820041) is 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile is CC1(C)CC(=O)c2c(SCc3ccc(Cl)cc3)sc(C#N)c2C1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The InChIKey is ARJLTFGWIHELDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNOS2/c1-18(2)7-13-15(9-20)23-17(16(13)14(21)8-18)22-10-11-3-5-12(19)6-4-11/h3-6H,7-8,10H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile has a molecular weight of 361.92 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile is sourced from PubChem (CID 2820041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).