3-phenyl-1,4,2-dithiazole-5-thione

C8H5NS3 — CID 585528

IUPAC3-phenyl-1,4,2-dithiazole-5-thione
SMILESS=c1snc(-c2ccccc2)s1
InChIInChI=1S/C8H5NS3/c10-8-11-7(9-12-8)6-4-2-1-3-5-6/h1-5H
InChIKeyZFTJMLGRJPTVQO-UHFFFAOYSA-N
MW211.34 g/mol
LogP3.60
Rot. Bonds1

About 3-phenyl-1,4,2-dithiazole-5-thione

3-phenyl-1,4,2-dithiazole-5-thione (PubChem CID 585528) has the molecular formula C8H5NS3 and a molecular weight of 211.34 g/mol. Its IUPAC name is 3-phenyl-1,4,2-dithiazole-5-thione.

Molecular Properties

Compound Name3-phenyl-1,4,2-dithiazole-5-thione
PubChem CID585528
Molecular FormulaC8H5NS3
Molecular Weight211.34 g/mol
Exact Mass210.96
IUPAC Name3-phenyl-1,4,2-dithiazole-5-thione
SMILESS=c1snc(-c2ccccc2)s1
InChIInChI=1S/C8H5NS3/c10-8-11-7(9-12-8)6-4-2-1-3-5-6/h1-5H
InChIKeyZFTJMLGRJPTVQO-UHFFFAOYSA-N
XLogP3.60
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.34
LogP ≤ 53.60
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

1,3,4-Thiadiazole-2-thiol, 5-phenyl-
CID 3035373
4-Phenyl-5H-1,2,3-dithiazole-5-thione
CID 44569430
4-(4-Fluorophenyl)dithiazole-5-thione
CID 44569470
3H-1,2,4-Dithiazole-3-thione, 5-phenyl-
CID 12204171
5(4H)-Thiazolethione, 4,4-dimethyl-2-phenyl-
CID 10987831
4-Methyl-2-phenyl-4-propan-2-yl-1,3-thiazole-5-thione
CID 13568580
4-Methyl-2-phenyl-4-(prop-1-en-2-yl)-1,3-thiazole-5(4H)-thione
CID 13702373
3-(4-Chlorophenyl)-1,4,2-dithiazole-5-thione
CID 15576037
Benzenecarboximidothioic acid, methyl ester
CID 11185055
5-(4-Methylphenyl)-1,2,4-dithiazole-3-thione
CID 12330123
3,5-Diphenyl-1,4,2-dithiazine
CID 13048458
4-Phenylthiazoline-2-thione
CID 20192735

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,4,2-dithiazole-5-thione?
The IUPAC name of 3-phenyl-1,4,2-dithiazole-5-thione (CID 585528) is 3-phenyl-1,4,2-dithiazole-5-thione.
What is the SMILES notation for 3-phenyl-1,4,2-dithiazole-5-thione?
The canonical SMILES for 3-phenyl-1,4,2-dithiazole-5-thione is S=c1snc(-c2ccccc2)s1.
What is the InChIKey of 3-phenyl-1,4,2-dithiazole-5-thione?
The InChIKey is ZFTJMLGRJPTVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NS3/c10-8-11-7(9-12-8)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 3-phenyl-1,4,2-dithiazole-5-thione?
3-phenyl-1,4,2-dithiazole-5-thione has a molecular weight of 211.34 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,4,2-dithiazole-5-thione is sourced from PubChem (CID 585528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).