5-(4-methoxy-3,5-dimethylphenyl)dithiole-3-thione

C12H12OS3 — CID 25002030

IUPAC5-(4-methoxy-3,5-dimethylphenyl)dithiole-3-thione
SMILESCOc1c(C)cc(-c2cc(=S)ss2)cc1C
InChIInChI=1S/C12H12OS3/c1-7-4-9(5-8(2)12(7)13-3)10-6-11(14)16-15-10/h4-6H,1-3H3
InChIKeyDVFIGGHRPAIQKO-UHFFFAOYSA-N
MW268.43 g/mol
LogP4.83
Rot. Bonds2

About 5-(4-methoxy-3,5-dimethylphenyl)dithiole-3-thione

5-(4-methoxy-3,5-dimethylphenyl)dithiole-3-thione (PubChem CID 25002030) has the molecular formula C12H12OS3 and a molecular weight of 268.43 g/mol. Its IUPAC name is 5-(4-methoxy-3,5-dimethylphenyl)dithiole-3-thione.

Molecular Properties

Compound Name5-(4-methoxy-3,5-dimethylphenyl)dithiole-3-thione
PubChem CID25002030
Molecular FormulaC12H12OS3
Molecular Weight268.43 g/mol
Exact Mass268.01
IUPAC Name5-(4-methoxy-3,5-dimethylphenyl)dithiole-3-thione
SMILESCOc1c(C)cc(-c2cc(=S)ss2)cc1C
InChIInChI=1S/C12H12OS3/c1-7-4-9(5-8(2)12(7)13-3)10-6-11(14)16-15-10/h4-6H,1-3H3
InChIKeyDVFIGGHRPAIQKO-UHFFFAOYSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 54.83
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-(4-methoxy-3,5-dimethylphenyl)dithiole-3-thione?
The IUPAC name of 5-(4-methoxy-3,5-dimethylphenyl)dithiole-3-thione (CID 25002030) is 5-(4-methoxy-3,5-dimethylphenyl)dithiole-3-thione.
What is the SMILES notation for 5-(4-methoxy-3,5-dimethylphenyl)dithiole-3-thione?
The canonical SMILES for 5-(4-methoxy-3,5-dimethylphenyl)dithiole-3-thione is COc1c(C)cc(-c2cc(=S)ss2)cc1C.
What is the InChIKey of 5-(4-methoxy-3,5-dimethylphenyl)dithiole-3-thione?
The InChIKey is DVFIGGHRPAIQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS3/c1-7-4-9(5-8(2)12(7)13-3)10-6-11(14)16-15-10/h4-6H,1-3H3.
What are the key properties of 5-(4-methoxy-3,5-dimethylphenyl)dithiole-3-thione?
5-(4-methoxy-3,5-dimethylphenyl)dithiole-3-thione has a molecular weight of 268.43 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-3,5-dimethylphenyl)dithiole-3-thione is sourced from PubChem (CID 25002030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).