4-sulfanyl-5-(2,4,6-trimethylphenyl)dithiole-3-thione

C12H12S4 — CID 11312157

IUPAC4-sulfanyl-5-(2,4,6-trimethylphenyl)dithiole-3-thione
SMILESCc1cc(C)c(-c2ssc(=S)c2S)c(C)c1
InChIInChI=1S/C12H12S4/c1-6-4-7(2)9(8(3)5-6)11-10(13)12(14)16-15-11/h4-5,13H,1-3H3
InChIKeyMGJBSDUOWGFBCN-UHFFFAOYSA-N
MW284.50 g/mol
LogP5.42
Rot. Bonds1

About 4-sulfanyl-5-(2,4,6-trimethylphenyl)dithiole-3-thione

4-sulfanyl-5-(2,4,6-trimethylphenyl)dithiole-3-thione (PubChem CID 11312157) has the molecular formula C12H12S4 and a molecular weight of 284.50 g/mol. Its IUPAC name is 4-sulfanyl-5-(2,4,6-trimethylphenyl)dithiole-3-thione.

Molecular Properties

Compound Name4-sulfanyl-5-(2,4,6-trimethylphenyl)dithiole-3-thione
PubChem CID11312157
Molecular FormulaC12H12S4
Molecular Weight284.50 g/mol
Exact Mass283.98
IUPAC Name4-sulfanyl-5-(2,4,6-trimethylphenyl)dithiole-3-thione
SMILESCc1cc(C)c(-c2ssc(=S)c2S)c(C)c1
InChIInChI=1S/C12H12S4/c1-6-4-7(2)9(8(3)5-6)11-10(13)12(14)16-15-11/h4-5,13H,1-3H3
InChIKeyMGJBSDUOWGFBCN-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.50
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-sulfanyl-5-(2,4,6-trimethylphenyl)dithiole-3-thione?
The IUPAC name of 4-sulfanyl-5-(2,4,6-trimethylphenyl)dithiole-3-thione (CID 11312157) is 4-sulfanyl-5-(2,4,6-trimethylphenyl)dithiole-3-thione.
What is the SMILES notation for 4-sulfanyl-5-(2,4,6-trimethylphenyl)dithiole-3-thione?
The canonical SMILES for 4-sulfanyl-5-(2,4,6-trimethylphenyl)dithiole-3-thione is Cc1cc(C)c(-c2ssc(=S)c2S)c(C)c1.
What is the InChIKey of 4-sulfanyl-5-(2,4,6-trimethylphenyl)dithiole-3-thione?
The InChIKey is MGJBSDUOWGFBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12S4/c1-6-4-7(2)9(8(3)5-6)11-10(13)12(14)16-15-11/h4-5,13H,1-3H3.
What are the key properties of 4-sulfanyl-5-(2,4,6-trimethylphenyl)dithiole-3-thione?
4-sulfanyl-5-(2,4,6-trimethylphenyl)dithiole-3-thione has a molecular weight of 284.50 g/mol, XLogP of 5.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-5-(2,4,6-trimethylphenyl)dithiole-3-thione is sourced from PubChem (CID 11312157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).