(2-chlorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate

C14H12ClNO2S — CID 2417464

IUPAC(2-chlorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1ccccc1Cl
InChIInChI=1S/C14H12ClNO2S/c1-19-13-11(6-4-8-16-13)14(17)18-9-10-5-2-3-7-12(10)15/h2-8H,9H2,1H3
InChIKeyXZWRUVMWJTZGIV-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.81
Rot. Bonds4

About (2-chlorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate

(2-chlorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2417464) has the molecular formula C14H12ClNO2S and a molecular weight of 293.78 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2417464
Molecular FormulaC14H12ClNO2S
Molecular Weight293.78 g/mol
Exact Mass293.03
IUPAC Name(2-chlorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1ccccc1Cl
InChIInChI=1S/C14H12ClNO2S/c1-19-13-11(6-4-8-16-13)14(17)18-9-10-5-2-3-7-12(10)15/h2-8H,9H2,1H3
InChIKeyXZWRUVMWJTZGIV-UHFFFAOYSA-N
XLogP3.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of (2-chlorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate (CID 2417464) is (2-chlorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (2-chlorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (2-chlorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is XZWRUVMWJTZGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S/c1-19-13-11(6-4-8-16-13)14(17)18-9-10-5-2-3-7-12(10)15/h2-8H,9H2,1H3.
What are the key properties of (2-chlorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
(2-chlorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 293.78 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2417464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).