5-(3-(Hydroxymethyl)phenylthio)nicotinonitrile

HCID 68538069

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: N#Cc1cncc(Sc2cccc(CO)c2)c1
InChIKey: YXZHCAVQRXMMKD-UHFFFAOYSA-N
Molecular formula: C13H10N2OS
Average molar mass: 242.3 g/mol

Names & identifiers

Preferred name: 5-(3-(Hydroxymethyl)phenylthio)nicotinonitrile
IUPAC: 5-[3-(hydroxymethyl)phenyl]sulfanylpyridine-3-carbonitrile

Names & synonyms

SCHEMBL3174478YXZHCAVQRXMMKD-UHFFFAOYSA-N5-(3-(hydroxymethyl)phenylthio)nicotinonitrile5-(3-(hydroxymethyl)phenylthio) nicotinonitrile

Database identifiers

PubChem CID: 68538069

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 82.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 288

Related reactions

8 records

New reaction record

HRID 156975As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 189175As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 1218485As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 2124345As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

HRID 2267050As productuspto-grants-2010_12

HRID 2267056As reactantuspto-grants-2010_12

HRID 2267057As reactantuspto-grants-2010_12

HRID 2267058As reactantuspto-grants-2010_12

Compound notes

Loading…