4,5-bis(4-methoxyphenyl)dithiole-3-thione

C17H14O2S3 — CID 44564508

IUPAC4,5-bis(4-methoxyphenyl)dithiole-3-thione
SMILESCOc1ccc(-c2ssc(=S)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H14O2S3/c1-18-13-7-3-11(4-8-13)15-16(21-22-17(15)20)12-5-9-14(19-2)10-6-12/h3-10H,1-2H3
InChIKeyCLEJIKNYKPUJCS-UHFFFAOYSA-N
MW346.50 g/mol
LogP5.89
Rot. Bonds4

About 4,5-bis(4-methoxyphenyl)dithiole-3-thione

4,5-bis(4-methoxyphenyl)dithiole-3-thione (PubChem CID 44564508) has the molecular formula C17H14O2S3 and a molecular weight of 346.50 g/mol. Its IUPAC name is 4,5-bis(4-methoxyphenyl)dithiole-3-thione.

Molecular Properties

Compound Name4,5-bis(4-methoxyphenyl)dithiole-3-thione
PubChem CID44564508
Molecular FormulaC17H14O2S3
Molecular Weight346.50 g/mol
Exact Mass346.02
IUPAC Name4,5-bis(4-methoxyphenyl)dithiole-3-thione
SMILESCOc1ccc(-c2ssc(=S)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H14O2S3/c1-18-13-7-3-11(4-8-13)15-16(21-22-17(15)20)12-5-9-14(19-2)10-6-12/h3-10H,1-2H3
InChIKeyCLEJIKNYKPUJCS-UHFFFAOYSA-N
XLogP5.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Anethole
CID 637563
Estragole
CID 8815
5-(4-methoxyphenyl)-3H-1,2-dithiole-3-thione
CID 2194
4-Methylanisole
CID 7731
cis-Anethole
CID 1549040
4-Propylanisole
CID 7702
4-Methoxybiphenyl
CID 11943
4-Methoxystyrene
CID 12507
1-Ethyl-4-methoxybenzene
CID 73690
Benzene, 1,1'-oxybis[4-methyl-
CID 74098
2-Methoxybiphenyl
CID 6835
4-Methoxydiphenylmethane
CID 13264

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-methoxyphenyl)dithiole-3-thione?
The IUPAC name of 4,5-bis(4-methoxyphenyl)dithiole-3-thione (CID 44564508) is 4,5-bis(4-methoxyphenyl)dithiole-3-thione.
What is the SMILES notation for 4,5-bis(4-methoxyphenyl)dithiole-3-thione?
The canonical SMILES for 4,5-bis(4-methoxyphenyl)dithiole-3-thione is COc1ccc(-c2ssc(=S)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 4,5-bis(4-methoxyphenyl)dithiole-3-thione?
The InChIKey is CLEJIKNYKPUJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2S3/c1-18-13-7-3-11(4-8-13)15-16(21-22-17(15)20)12-5-9-14(19-2)10-6-12/h3-10H,1-2H3.
What are the key properties of 4,5-bis(4-methoxyphenyl)dithiole-3-thione?
4,5-bis(4-methoxyphenyl)dithiole-3-thione has a molecular weight of 346.50 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-methoxyphenyl)dithiole-3-thione is sourced from PubChem (CID 44564508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).