3-(4-chlorophenyl)-1,4,2-dithiazole-5-thione

C8H4ClNS3 — CID 15576037

IUPAC3-(4-chlorophenyl)-1,4,2-dithiazole-5-thione
SMILESS=c1snc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C8H4ClNS3/c9-6-3-1-5(2-4-6)7-10-13-8(11)12-7/h1-4H
InChIKeyWZCGMTWGURMIBQ-UHFFFAOYSA-N
MW245.78 g/mol
LogP4.25
Rot. Bonds1

About 3-(4-chlorophenyl)-1,4,2-dithiazole-5-thione

3-(4-chlorophenyl)-1,4,2-dithiazole-5-thione (PubChem CID 15576037) has the molecular formula C8H4ClNS3 and a molecular weight of 245.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1,4,2-dithiazole-5-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1,4,2-dithiazole-5-thione
PubChem CID15576037
Molecular FormulaC8H4ClNS3
Molecular Weight245.78 g/mol
Exact Mass244.92
IUPAC Name3-(4-chlorophenyl)-1,4,2-dithiazole-5-thione
SMILESS=c1snc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C8H4ClNS3/c9-6-3-1-5(2-4-6)7-10-13-8(11)12-7/h1-4H
InChIKeyWZCGMTWGURMIBQ-UHFFFAOYSA-N
XLogP4.25
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.78
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-Chlorophenyl)-1,3,4-thiadiazole-2-thiol
CID 5129045
2-(4-Chlorophenyl)-4,5-dihydrothiazole
CID 202677
5-(4-Chlorophenyl)-1,2,4-dithiazol-3-one
CID 12365796
Methyl 4-chlorobenzenecarboximidothioate
CID 2777318
3-Phenyl-1,4,2-dithiazole-5-thione
CID 585528
3-(4-Chlorophenyl)-5-methylsulfanyl-1,4,2-dithiazole
CID 10106747
2-Bromo-5-(4-chlorophenyl)-1-(difluoromethylsulfanyl)-1,3,4-thiadiazol-1-ium
CID 162542643
Methyl 4-chlorobenzene-1-carboximidothioate hydroiodide
CID 2777317
5-(4-Chlorophenyl)dithiol-3-imine
CID 426597
[3-(4-Chlorophenyl)-1,4,2-dithiazol-5-ylidene]-methylsulfanium tetrafluoroborate
CID 13446547
methyl 4-chloro-N-cyanobenzenecarboximidothioate
CID 14142253
4-(4-Chlorophenyl)-1,3-dithiole
CID 129793130

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1,4,2-dithiazole-5-thione?
The IUPAC name of 3-(4-chlorophenyl)-1,4,2-dithiazole-5-thione (CID 15576037) is 3-(4-chlorophenyl)-1,4,2-dithiazole-5-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-1,4,2-dithiazole-5-thione?
The canonical SMILES for 3-(4-chlorophenyl)-1,4,2-dithiazole-5-thione is S=c1snc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 3-(4-chlorophenyl)-1,4,2-dithiazole-5-thione?
The InChIKey is WZCGMTWGURMIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNS3/c9-6-3-1-5(2-4-6)7-10-13-8(11)12-7/h1-4H.
What are the key properties of 3-(4-chlorophenyl)-1,4,2-dithiazole-5-thione?
3-(4-chlorophenyl)-1,4,2-dithiazole-5-thione has a molecular weight of 245.78 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1,4,2-dithiazole-5-thione is sourced from PubChem (CID 15576037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).