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

C14H13ClN2OS — CID 3760263

IUPAC1-[2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(SCc2ccc(Cl)cc2)nc1C
InChIInChI=1S/C14H13ClN2OS/c1-9-13(10(2)18)7-16-14(17-9)19-8-11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3
InChIKeyGEKKIAKFRCZBPA-UHFFFAOYSA-N
MW292.79 g/mol
LogP3.93
Rot. Bonds4

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

1-[2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidin-5-yl]ethanone (PubChem CID 3760263) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidin-5-yl]ethanone
PubChem CID3760263
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name1-[2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(SCc2ccc(Cl)cc2)nc1C
InChIInChI=1S/C14H13ClN2OS/c1-9-13(10(2)18)7-16-14(17-9)19-8-11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3
InChIKeyGEKKIAKFRCZBPA-UHFFFAOYSA-N
XLogP3.93
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidin-5-yl]ethanone (CID 3760263) is 1-[2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidin-5-yl]ethanone is CC(=O)c1cnc(SCc2ccc(Cl)cc2)nc1C.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidin-5-yl]ethanone?
The InChIKey is GEKKIAKFRCZBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c1-9-13(10(2)18)7-16-14(17-9)19-8-11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3.
What are the key properties of 1-[2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidin-5-yl]ethanone?
1-[2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidin-5-yl]ethanone has a molecular weight of 292.79 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 3760263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).