methyl 6-benzylsulfanylpyridine-3-carboxylate

C14H13NO2S — CID 902001

IUPACmethyl 6-benzylsulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(SCc2ccccc2)nc1
InChIInChI=1S/C14H13NO2S/c1-17-14(16)12-7-8-13(15-9-12)18-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyKHHLURLWLDYWDX-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.16
Rot. Bonds4

About methyl 6-benzylsulfanylpyridine-3-carboxylate

methyl 6-benzylsulfanylpyridine-3-carboxylate (PubChem CID 902001) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is methyl 6-benzylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzylsulfanylpyridine-3-carboxylate
PubChem CID902001
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Namemethyl 6-benzylsulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(SCc2ccccc2)nc1
InChIInChI=1S/C14H13NO2S/c1-17-14(16)12-7-8-13(15-9-12)18-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyKHHLURLWLDYWDX-UHFFFAOYSA-N
XLogP3.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6-benzylsulfanylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl Nicotinate
CID 7151
Ethyl Nicotinate
CID 69188
Benzyl Nicotinate
CID 7191
Butyl nicotinate
CID 81353
2-(Propylthio)nicotinic acid
CID 2774526
2-[(4-Chlorophenyl)sulfanyl]pyridine-3-carboxylic acid
CID 725043
Nicotinic acid, pentyl ester
CID 348507
2-(Pentylthio)nicotinic acid
CID 2774528
2-{[(3-Bromophenyl)methyl]sulfanyl}pyridine-3-carboxylic acid
CID 4249714
Propyl nicotinate
CID 24331
2-[(2-Phenylethyl)thio]nicotinic acid
CID 888706
2-(Benzylsulfanyl)nicotinaldehyde
CID 4531915

Frequently Asked Questions

What is the IUPAC name of methyl 6-benzylsulfanylpyridine-3-carboxylate?
The IUPAC name of methyl 6-benzylsulfanylpyridine-3-carboxylate (CID 902001) is methyl 6-benzylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-benzylsulfanylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-benzylsulfanylpyridine-3-carboxylate is COC(=O)c1ccc(SCc2ccccc2)nc1.
What is the InChIKey of methyl 6-benzylsulfanylpyridine-3-carboxylate?
The InChIKey is KHHLURLWLDYWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-17-14(16)12-7-8-13(15-9-12)18-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of methyl 6-benzylsulfanylpyridine-3-carboxylate?
methyl 6-benzylsulfanylpyridine-3-carboxylate has a molecular weight of 259.33 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 902001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).