(2-methylsulfanylpyrimidin-5-yl) benzoate

C12H10N2O2S — CID 144595634

IUPAC(2-methylsulfanylpyrimidin-5-yl) benzoate
SMILESCSc1ncc(OC(=O)c2ccccc2)cn1
InChIInChI=1S/C12H10N2O2S/c1-17-12-13-7-10(8-14-12)16-11(15)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyBSCGKVUDLYDDIZ-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.42
Rot. Bonds3

About (2-methylsulfanylpyrimidin-5-yl) benzoate

(2-methylsulfanylpyrimidin-5-yl) benzoate (PubChem CID 144595634) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is (2-methylsulfanylpyrimidin-5-yl) benzoate.

Molecular Properties

Compound Name(2-methylsulfanylpyrimidin-5-yl) benzoate
PubChem CID144595634
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name(2-methylsulfanylpyrimidin-5-yl) benzoate
SMILESCSc1ncc(OC(=O)c2ccccc2)cn1
InChIInChI=1S/C12H10N2O2S/c1-17-12-13-7-10(8-14-12)16-11(15)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyBSCGKVUDLYDDIZ-UHFFFAOYSA-N
XLogP2.42
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(5-methylpyrimidin-2-yl)phenyl] benzoate
CID 170244609
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
cobalt(2+);phenyl benzoate;diacetate
CID 163661272
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
(1-methylpyridin-1-ium-4-yl) benzoate
CID 10042923
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
phenyl 6-fluoropyridine-3-carboxylate
CID 145020891
phenyl benzoate;sulfuryl dichloride
CID 162241119
(Z)-but-2-enedioic acid;phenyl benzoate
CID 172830010
[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate
CID 132510900

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylpyrimidin-5-yl) benzoate?
The IUPAC name of (2-methylsulfanylpyrimidin-5-yl) benzoate (CID 144595634) is (2-methylsulfanylpyrimidin-5-yl) benzoate.
What is the SMILES notation for (2-methylsulfanylpyrimidin-5-yl) benzoate?
The canonical SMILES for (2-methylsulfanylpyrimidin-5-yl) benzoate is CSc1ncc(OC(=O)c2ccccc2)cn1.
What is the InChIKey of (2-methylsulfanylpyrimidin-5-yl) benzoate?
The InChIKey is BSCGKVUDLYDDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-17-12-13-7-10(8-14-12)16-11(15)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of (2-methylsulfanylpyrimidin-5-yl) benzoate?
(2-methylsulfanylpyrimidin-5-yl) benzoate has a molecular weight of 246.29 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylpyrimidin-5-yl) benzoate is sourced from PubChem (CID 144595634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).