1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

C14H13ClN2OS — CID 670659

IUPAC1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H13ClN2OS/c1-9-7-10(2)17-14(16-9)19-8-13(18)11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3
InChIKeyGQSWRZXYRMATDC-UHFFFAOYSA-N
MW292.79 g/mol
LogP3.72
Rot. Bonds4

About 1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 670659) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID670659
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H13ClN2OS/c1-9-7-10(2)17-14(16-9)19-8-13(18)11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3
InChIKeyGQSWRZXYRMATDC-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (CID 670659) is 1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is Cc1cc(C)nc(SCC(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is GQSWRZXYRMATDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c1-9-7-10(2)17-14(16-9)19-8-13(18)11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 292.79 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 670659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).