1-(2-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone

C13H11ClN2OS — CID 60722815

IUPAC1-(2-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)c2ccccc2Cl)n1
InChIInChI=1S/C13H11ClN2OS/c1-9-6-7-15-13(16-9)18-8-12(17)10-4-2-3-5-11(10)14/h2-7H,8H2,1H3
InChIKeyHRTLQGLFBYMLMR-UHFFFAOYSA-N
MW278.76 g/mol
LogP3.41
Rot. Bonds4

About 1-(2-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone

1-(2-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone (PubChem CID 60722815) has the molecular formula C13H11ClN2OS and a molecular weight of 278.76 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
PubChem CID60722815
Molecular FormulaC13H11ClN2OS
Molecular Weight278.76 g/mol
Exact Mass278.03
IUPAC Name1-(2-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)c2ccccc2Cl)n1
InChIInChI=1S/C13H11ClN2OS/c1-9-6-7-15-13(16-9)18-8-12(17)10-4-2-3-5-11(10)14/h2-7H,8H2,1H3
InChIKeyHRTLQGLFBYMLMR-UHFFFAOYSA-N
XLogP3.41
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(2-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone (CID 60722815) is 1-(2-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(2-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(2-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone is Cc1ccnc(SCC(=O)c2ccccc2Cl)n1.
What is the InChIKey of 1-(2-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is HRTLQGLFBYMLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS/c1-9-6-7-15-13(16-9)18-8-12(17)10-4-2-3-5-11(10)14/h2-7H,8H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
1-(2-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 278.76 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 60722815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).