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{2-[(4-Chlorophenyl)sulfanyl]-3-pyridinyl}methanol
Basic Description
Synonyms
{2-[(4-chlorophenyl)sulfanyl]-3-pyridinyl}methanol | BCA72383 | 3L-358S | {2-[(4-chlorophenyl)sulfanyl]pyridin-3-yl}methanol | J-500505 | (2-[(4-CHLOROPHENYL)SULFANYL]-3-PYRIDINYL)METHANOL | (2-(4-chlorophenylthio)pyridin-3-yl)methanol | MFCD00794373 | AK
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organosulfur compounds
Class
Thioethers
Subclass
Aryl thioethers
Intermediate Tree Nodes
Not available
Direct Parent
Diarylthioethers
Alternative Parents
Thiophenol ethers Chlorobenzenes Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Aromatic alcohols
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Diarylthioether - Thiophenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Aromatic alcohol - Organopnictogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
[2-(4-chlorophenyl)sulfanylpyridin-3-yl]methanol
INCHI
InChI=1S/C12H10ClNOS/c13-10-3-5-11(6-4-10)16-12-9(8-15)2-1-7-14-12/h1-7,15H,8H2
InChIKey
ILHJCKVEPXJJQB-UHFFFAOYSA-N
Smiles
C1=CC(=C(N=C1)SC2=CC=C(C=C2)Cl)CO
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
251.730 g/mol
XLogP3
3.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
251.017 Da
Monoisotopic Mass
251.017 Da
Topological Polar Surface Area
58.400 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
209.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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