(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethanone

C12H9ClN2OS — CID 134202275

IUPAC(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethanone
SMILESCSc1nc(Cl)cc(C(=O)c2ccccc2)n1
InChIInChI=1S/C12H9ClN2OS/c1-17-12-14-9(7-10(13)15-12)11(16)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyUVODFYIVEWMDAO-UHFFFAOYSA-N
MW264.74 g/mol
LogP3.08
Rot. Bonds3

About (6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethanone

(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethanone (PubChem CID 134202275) has the molecular formula C12H9ClN2OS and a molecular weight of 264.74 g/mol. Its IUPAC name is (6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethanone.

Molecular Properties

Compound Name(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethanone
PubChem CID134202275
Molecular FormulaC12H9ClN2OS
Molecular Weight264.74 g/mol
Exact Mass264.01
IUPAC Name(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethanone
SMILESCSc1nc(Cl)cc(C(=O)c2ccccc2)n1
InChIInChI=1S/C12H9ClN2OS/c1-17-12-14-9(7-10(13)15-12)11(16)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyUVODFYIVEWMDAO-UHFFFAOYSA-N
XLogP3.08
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethanone?
The IUPAC name of (6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethanone (CID 134202275) is (6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethanone.
What is the SMILES notation for (6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethanone?
The canonical SMILES for (6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethanone is CSc1nc(Cl)cc(C(=O)c2ccccc2)n1.
What is the InChIKey of (6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethanone?
The InChIKey is UVODFYIVEWMDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2OS/c1-17-12-14-9(7-10(13)15-12)11(16)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of (6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethanone?
(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethanone has a molecular weight of 264.74 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethanone is sourced from PubChem (CID 134202275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).