3-Chloro-benzenethiol

ID: ALA332620

Chembl Id: CHEMBL332620

Cas Number: 2037-31-2

PubChem CID: 16257

Product Number: S44309

Max Phase: Preclinical

Molecular Formula: C6H5ClS

Molecular Weight: 144.63

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3-Chloro-Benzenethiol | 3-Chlorothiophenol|3-CHLOROBENZENETHIOL|2037-31-2|Benzenethiol, 3-chloro-|m-Chlorothiophenol|m-Chlorobenzenethiol|3-chlorobenzene-1-thiol|Benzenethiol, m-chloro-|3-Chloro-benzenethiol|B8D2M2DK8R|MFCD00004839|NSC-32020|3-Chloro thiophenol|3-Chloromercaptobenzene|NSC32020|3-chloro-thiophenol|EINECS 218-010-0|NSC 32020|UNII-B8D2M2DK8R|3-Chlorobenzenethiol, 97%|SCHEMBL48358|CHEMBL332620|DTXSID7062116|AKOS006223919|PS-5376|FT-0615458|NS00026606|EN300-64688|D78430|A934124|J-512Show More⌵

Canonical SMILES:  Sc1cccc(Cl)c1

Standard InChI:  InChI=1S/C6H5ClS/c7-5-2-1-3-6(8)4-5/h1-4,8H

Standard InChI Key:  CQJDYPZUDYXHLM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA332620

   3-Chlorothiophenol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 144.63

Molecular Weight (Monoisotopic): 143.9800

AlogP: 2.63

#Rotatable Bonds: ┄

Polar Surface Area: 0.00

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.45

CX Basic pKa: ┄

CX LogP: 2.67

CX LogD: 1.35

Aromatic Rings: 1

Heavy Atoms: 8

QED Weighted: 0.53

Np Likeness Score: -1.34

References

1. Ames MM, Selassie CD, Woodson LC, Van Loon JA, Hansch C, Weinshilboum RM..  (1986)  Thiopurine methyltransferase: structure-activity relationships for benzoic acid inhibitors and thiophenol substrates.,  29  (3): [PMID:3950915] [10.1021/jm00153a009]

Source

Source(1):

• Scientific Literature