(4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate;hydrochloride

C15H13ClN2O2S — CID 11834407

IUPAC(4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate;hydrochloride
SMILESCSc1ncccc1C(=O)OCc1ccc(C#N)cc1.Cl
InChIInChI=1S/C15H12N2O2S.ClH/c1-20-14-13(3-2-8-17-14)15(18)19-10-12-6-4-11(9-16)5-7-12;/h2-8H,10H2,1H3;1H
InChIKeySNQKTKKHJMEYAY-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.45
Rot. Bonds4

About (4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate;hydrochloride

(4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate;hydrochloride (PubChem CID 11834407) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate;hydrochloride
PubChem CID11834407
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name(4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate;hydrochloride
SMILESCSc1ncccc1C(=O)OCc1ccc(C#N)cc1.Cl
InChIInChI=1S/C15H12N2O2S.ClH/c1-20-14-13(3-2-8-17-14)15(18)19-10-12-6-4-11(9-16)5-7-12;/h2-8H,10H2,1H3;1H
InChIKeySNQKTKKHJMEYAY-UHFFFAOYSA-N
XLogP3.45
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate;hydrochloride?
The IUPAC name of (4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate;hydrochloride (CID 11834407) is (4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for (4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate;hydrochloride?
The canonical SMILES for (4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate;hydrochloride is CSc1ncccc1C(=O)OCc1ccc(C#N)cc1.Cl.
What is the InChIKey of (4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate;hydrochloride?
The InChIKey is SNQKTKKHJMEYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S.ClH/c1-20-14-13(3-2-8-17-14)15(18)19-10-12-6-4-11(9-16)5-7-12;/h2-8H,10H2,1H3;1H.
What are the key properties of (4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate;hydrochloride?
(4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate;hydrochloride has a molecular weight of 320.80 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 11834407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).