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

C8H4ClNS3 — CID 53235286

IUPAC5-(3-chlorophenyl)-1,2,4-dithiazole-3-thione
SMILESS=c1nc(-c2cccc(Cl)c2)ss1
InChIInChI=1S/C8H4ClNS3/c9-6-3-1-2-5(4-6)7-10-8(11)13-12-7/h1-4H
InChIKeyUDPBMJQVKLFLRU-UHFFFAOYSA-N
MW245.78 g/mol
LogP4.25
Rot. Bonds1

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

5-(3-chlorophenyl)-1,2,4-dithiazole-3-thione (PubChem CID 53235286) has the molecular formula C8H4ClNS3 and a molecular weight of 245.78 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-1,2,4-dithiazole-3-thione.

Molecular Properties

Compound Name5-(3-chlorophenyl)-1,2,4-dithiazole-3-thione
PubChem CID53235286
Molecular FormulaC8H4ClNS3
Molecular Weight245.78 g/mol
Exact Mass244.92
IUPAC Name5-(3-chlorophenyl)-1,2,4-dithiazole-3-thione
SMILESS=c1nc(-c2cccc(Cl)c2)ss1
InChIInChI=1S/C8H4ClNS3/c9-6-3-1-2-5(4-6)7-10-8(11)13-12-7/h1-4H
InChIKeyUDPBMJQVKLFLRU-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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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-1,2,4-dithiazole-3-thione?
The IUPAC name of 5-(3-chlorophenyl)-1,2,4-dithiazole-3-thione (CID 53235286) is 5-(3-chlorophenyl)-1,2,4-dithiazole-3-thione.
What is the SMILES notation for 5-(3-chlorophenyl)-1,2,4-dithiazole-3-thione?
The canonical SMILES for 5-(3-chlorophenyl)-1,2,4-dithiazole-3-thione is S=c1nc(-c2cccc(Cl)c2)ss1.
What is the InChIKey of 5-(3-chlorophenyl)-1,2,4-dithiazole-3-thione?
The InChIKey is UDPBMJQVKLFLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNS3/c9-6-3-1-2-5(4-6)7-10-8(11)13-12-7/h1-4H.
What are the key properties of 5-(3-chlorophenyl)-1,2,4-dithiazole-3-thione?
5-(3-chlorophenyl)-1,2,4-dithiazole-3-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 5-(3-chlorophenyl)-1,2,4-dithiazole-3-thione is sourced from PubChem (CID 53235286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).