4-(4-Methoxybenzylthio)nicotinic acid

HCID 14277652

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc(CSc2ccncc2C(=O)O)cc1
InChIKey: DYNUHGPIXYFSOY-UHFFFAOYSA-N
Molecular formula: C14H13NO3S
Average molar mass: 275.32 g/mol

Names & identifiers

Preferred name: 4-(4-Methoxybenzylthio)nicotinic acid
IUPAC: 4-[(4-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid

Names & synonyms

SCHEMBL9869231DYNUHGPIXYFSOY-UHFFFAOYSA-N4-(4-methoxybenzylthio)nicotinic acid4-(4-methoxybenzylthio)-nicotinic acid4-(4-methoxybenzylthio)--nicotinic acid

Database identifiers

PubChem CID: 14277652

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 84.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 292

Related reactions

8 records

New reaction record

HRID 35543As productuspto-grants-1988_08

HRID 35544As reactantuspto-grants-1988_08

HRID 1084743As productuspto-grants-1991_04

HRID 1084744As reactantuspto-grants-1991_04

HRID 1200019As productuspto-grants-1990_02

HRID 1200020As reactantuspto-grants-1990_02

HRID 2147649As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

HRID 2152928As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

Loading…