1-[1-(4-chlorophenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone

C15H14ClNOS — CID 4195179

IUPAC1-[1-(4-chlorophenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone
SMILESCC(=O)c1c(C)cc(C)n(-c2ccc(Cl)cc2)c1=S
InChIInChI=1S/C15H14ClNOS/c1-9-8-10(2)17(15(19)14(9)11(3)18)13-6-4-12(16)5-7-13/h4-8H,1-3H3
InChIKeyYHHSKARQWCZBGN-UHFFFAOYSA-N
MW291.80 g/mol
LogP4.68
Rot. Bonds2

About 1-[1-(4-chlorophenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone

1-[1-(4-chlorophenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone (PubChem CID 4195179) has the molecular formula C15H14ClNOS and a molecular weight of 291.80 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone
PubChem CID4195179
Molecular FormulaC15H14ClNOS
Molecular Weight291.80 g/mol
Exact Mass291.05
IUPAC Name1-[1-(4-chlorophenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone
SMILESCC(=O)c1c(C)cc(C)n(-c2ccc(Cl)cc2)c1=S
InChIInChI=1S/C15H14ClNOS/c1-9-8-10(2)17(15(19)14(9)11(3)18)13-6-4-12(16)5-7-13/h4-8H,1-3H3
InChIKeyYHHSKARQWCZBGN-UHFFFAOYSA-N
XLogP4.68
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-chlorophenyl)-2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 71739648
N,1-bis(4-chlorophenyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide
CID 3062172
1-[3-acetyl-1-(4-chlorophenyl)-5-hydroxy-2-methylindol-6-yl]ethanone
CID 14920247
3-acetyl-1-(5-chloro-2-methylphenyl)-4-hydroxy-6-methylpyridin-2-one
CID 54678218
2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-hydroxyacetic acid
CID 155135193
2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methylpropanoic acid
CID 3042746
2-amino-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 152935672
1-(2-chloro-6-fluoro-3-methylphenyl)ethanone
CID 2773655
(E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2106610
1-[3-acetyl-1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone
CID 16766692
1-[1-(4-chlorophenyl)-2-methyl-5-naphthalen-2-ylpyrrol-3-yl]ethanone
CID 132600498
3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
CID 2478622

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone?
The IUPAC name of 1-[1-(4-chlorophenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone (CID 4195179) is 1-[1-(4-chlorophenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone?
The canonical SMILES for 1-[1-(4-chlorophenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone is CC(=O)c1c(C)cc(C)n(-c2ccc(Cl)cc2)c1=S.
What is the InChIKey of 1-[1-(4-chlorophenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone?
The InChIKey is YHHSKARQWCZBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNOS/c1-9-8-10(2)17(15(19)14(9)11(3)18)13-6-4-12(16)5-7-13/h4-8H,1-3H3.
What are the key properties of 1-[1-(4-chlorophenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone?
1-[1-(4-chlorophenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone has a molecular weight of 291.80 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone is sourced from PubChem (CID 4195179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).