5-(4-hydroxyphenyl)dithiole-3-thione

C9H6OS3 — CID 3082127

IUPAC5-(4-hydroxyphenyl)dithiole-3-thione
SMILESOc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C9H6OS3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5,10H
InChIKeyIWBBKLMHAILHAR-UHFFFAOYSA-N
MW226.35 g/mol
LogP3.91
Rot. Bonds1

About 5-(4-hydroxyphenyl)dithiole-3-thione

5-(4-hydroxyphenyl)dithiole-3-thione (PubChem CID 3082127) has the molecular formula C9H6OS3 and a molecular weight of 226.35 g/mol. Its IUPAC name is 5-(4-hydroxyphenyl)dithiole-3-thione.

Molecular Properties

Compound Name5-(4-hydroxyphenyl)dithiole-3-thione
PubChem CID3082127
Molecular FormulaC9H6OS3
Molecular Weight226.35 g/mol
Exact Mass225.96
IUPAC Name5-(4-hydroxyphenyl)dithiole-3-thione
SMILESOc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C9H6OS3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5,10H
InChIKeyIWBBKLMHAILHAR-UHFFFAOYSA-N
XLogP3.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
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-(4-hydroxyphenyl)dithiole-3-thione?
The IUPAC name of 5-(4-hydroxyphenyl)dithiole-3-thione (CID 3082127) is 5-(4-hydroxyphenyl)dithiole-3-thione.
What is the SMILES notation for 5-(4-hydroxyphenyl)dithiole-3-thione?
The canonical SMILES for 5-(4-hydroxyphenyl)dithiole-3-thione is Oc1ccc(-c2cc(=S)ss2)cc1.
What is the InChIKey of 5-(4-hydroxyphenyl)dithiole-3-thione?
The InChIKey is IWBBKLMHAILHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6OS3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5,10H.
What are the key properties of 5-(4-hydroxyphenyl)dithiole-3-thione?
5-(4-hydroxyphenyl)dithiole-3-thione has a molecular weight of 226.35 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyphenyl)dithiole-3-thione is sourced from PubChem (CID 3082127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).