4-acetyl-3-[(2-chlorophenyl)methylsulfanyl]benzonitrile

C16H12ClNOS — CID 103288647

IUPAC4-acetyl-3-[(2-chlorophenyl)methylsulfanyl]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1SCc1ccccc1Cl
InChIInChI=1S/C16H12ClNOS/c1-11(19)14-7-6-12(9-18)8-16(14)20-10-13-4-2-3-5-15(13)17/h2-8H,10H2,1H3
InChIKeyPQFMBTQBYABASS-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.71
Rot. Bonds4

About 4-acetyl-3-[(2-chlorophenyl)methylsulfanyl]benzonitrile

4-acetyl-3-[(2-chlorophenyl)methylsulfanyl]benzonitrile (PubChem CID 103288647) has the molecular formula C16H12ClNOS and a molecular weight of 301.80 g/mol. Its IUPAC name is 4-acetyl-3-[(2-chlorophenyl)methylsulfanyl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[(2-chlorophenyl)methylsulfanyl]benzonitrile
PubChem CID103288647
Molecular FormulaC16H12ClNOS
Molecular Weight301.80 g/mol
Exact Mass301.03
IUPAC Name4-acetyl-3-[(2-chlorophenyl)methylsulfanyl]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1SCc1ccccc1Cl
InChIInChI=1S/C16H12ClNOS/c1-11(19)14-7-6-12(9-18)8-16(14)20-10-13-4-2-3-5-15(13)17/h2-8H,10H2,1H3
InChIKeyPQFMBTQBYABASS-UHFFFAOYSA-N
XLogP4.71
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-acetyl-5-cyanophenyl)sulfanyl-N-cyclopropylacetamide
CID 114233841
4-acetyl-3-(aminomethyl)benzonitrile
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2-[(2-chlorophenyl)methylsulfanyl]-N-(3-cyanophenyl)acetamide
CID 9269727
3-(4-acetyl-3-chlorophenyl)benzonitrile
CID 82770869
methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate
CID 102668383
4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile
CID 113444413
3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid
CID 103290020
4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile
CID 103288473
(4R)-5-acetyl-4-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 51459628
4-acetyl-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 133458309
3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
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4-acetyl-3-methoxybenzonitrile
CID 70047109

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[(2-chlorophenyl)methylsulfanyl]benzonitrile?
The IUPAC name of 4-acetyl-3-[(2-chlorophenyl)methylsulfanyl]benzonitrile (CID 103288647) is 4-acetyl-3-[(2-chlorophenyl)methylsulfanyl]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[(2-chlorophenyl)methylsulfanyl]benzonitrile?
The canonical SMILES for 4-acetyl-3-[(2-chlorophenyl)methylsulfanyl]benzonitrile is CC(=O)c1ccc(C#N)cc1SCc1ccccc1Cl.
What is the InChIKey of 4-acetyl-3-[(2-chlorophenyl)methylsulfanyl]benzonitrile?
The InChIKey is PQFMBTQBYABASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNOS/c1-11(19)14-7-6-12(9-18)8-16(14)20-10-13-4-2-3-5-15(13)17/h2-8H,10H2,1H3.
What are the key properties of 4-acetyl-3-[(2-chlorophenyl)methylsulfanyl]benzonitrile?
4-acetyl-3-[(2-chlorophenyl)methylsulfanyl]benzonitrile has a molecular weight of 301.80 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[(2-chlorophenyl)methylsulfanyl]benzonitrile is sourced from PubChem (CID 103288647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).