4-(4-chlorophenyl)dithiole-3-thione

C9H5ClS3 — CID 118721078

IUPAC4-(4-chlorophenyl)dithiole-3-thione
SMILESS=c1sscc1-c1ccc(Cl)cc1
InChIInChI=1S/C9H5ClS3/c10-7-3-1-6(2-4-7)8-5-12-13-9(8)11/h1-5H
InChIKeySRIYDULNJJULRL-UHFFFAOYSA-N
MW244.79 g/mol
LogP4.86
Rot. Bonds1

About 4-(4-chlorophenyl)dithiole-3-thione

4-(4-chlorophenyl)dithiole-3-thione (PubChem CID 118721078) has the molecular formula C9H5ClS3 and a molecular weight of 244.79 g/mol. Its IUPAC name is 4-(4-chlorophenyl)dithiole-3-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)dithiole-3-thione
PubChem CID118721078
Molecular FormulaC9H5ClS3
Molecular Weight244.79 g/mol
Exact Mass243.92
IUPAC Name4-(4-chlorophenyl)dithiole-3-thione
SMILESS=c1sscc1-c1ccc(Cl)cc1
InChIInChI=1S/C9H5ClS3/c10-7-3-1-6(2-4-7)8-5-12-13-9(8)11/h1-5H
InChIKeySRIYDULNJJULRL-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(4-chlorophenyl)dithiole-3-thione?
The IUPAC name of 4-(4-chlorophenyl)dithiole-3-thione (CID 118721078) is 4-(4-chlorophenyl)dithiole-3-thione.
What is the SMILES notation for 4-(4-chlorophenyl)dithiole-3-thione?
The canonical SMILES for 4-(4-chlorophenyl)dithiole-3-thione is S=c1sscc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)dithiole-3-thione?
The InChIKey is SRIYDULNJJULRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClS3/c10-7-3-1-6(2-4-7)8-5-12-13-9(8)11/h1-5H.
What are the key properties of 4-(4-chlorophenyl)dithiole-3-thione?
4-(4-chlorophenyl)dithiole-3-thione has a molecular weight of 244.79 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)dithiole-3-thione is sourced from PubChem (CID 118721078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).