1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]ethanone

C14H12ClNOS — CID 114790551

IUPAC1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]ethanone
SMILESCC(=O)c1ccc(SCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C14H12ClNOS/c1-10(17)14-7-6-13(8-16-14)18-9-11-2-4-12(15)5-3-11/h2-8H,9H2,1H3
InChIKeyVVDYKUJTVWDWFR-UHFFFAOYSA-N
MW277.78 g/mol
LogP4.23
Rot. Bonds4

About 1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]ethanone

1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]ethanone (PubChem CID 114790551) has the molecular formula C14H12ClNOS and a molecular weight of 277.78 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]ethanone
PubChem CID114790551
Molecular FormulaC14H12ClNOS
Molecular Weight277.78 g/mol
Exact Mass277.03
IUPAC Name1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]ethanone
SMILESCC(=O)c1ccc(SCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C14H12ClNOS/c1-10(17)14-7-6-13(8-16-14)18-9-11-2-4-12(15)5-3-11/h2-8H,9H2,1H3
InChIKeyVVDYKUJTVWDWFR-UHFFFAOYSA-N
XLogP4.23
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanone
CID 83120077
N-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]acetamide
CID 71199638
1-(5-pentylsulfanyl-2-pyridinyl)ethanone
CID 107750438
N'-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]-5-methylpyrazine-2-carbohydrazide
CID 43002203
1-[2-amino-5-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanone
CID 114790216
1-[5-(4-propan-2-ylphenyl)sulfanyl-2-pyridinyl]ethanone
CID 83119488
1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]-N-ethylethanamine
CID 114790588
1-chloro-4-[(4-methylphenyl)sulfanylmethyl]benzene
CID 11701538
1-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]ethanone
CID 66142637
N'-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]pyridine-2-carbohydrazide
CID 24537705
4-[(4-chlorophenyl)sulfanylmethyl]-N-propan-2-ylbenzamide
CID 27648094
N-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 7987976

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]ethanone (CID 114790551) is 1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]ethanone is CC(=O)c1ccc(SCc2ccc(Cl)cc2)cn1.
What is the InChIKey of 1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]ethanone?
The InChIKey is VVDYKUJTVWDWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNOS/c1-10(17)14-7-6-13(8-16-14)18-9-11-2-4-12(15)5-3-11/h2-8H,9H2,1H3.
What are the key properties of 1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]ethanone?
1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]ethanone has a molecular weight of 277.78 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 114790551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).