5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole-2-thione

C12H9NO2S4 — CID 11964272

IUPAC5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole-2-thione
SMILESCc1ccc(S(=O)(=O)n2cc3sc(=S)sc3c2)cc1
InChIInChI=1S/C12H9NO2S4/c1-8-2-4-9(5-3-8)19(14,15)13-6-10-11(7-13)18-12(16)17-10/h2-7H,1H3
InChIKeyYRNOUGLMITUOQQ-UHFFFAOYSA-N
MW327.48 g/mol
LogP4.04
Rot. Bonds2

About 5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole-2-thione

5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole-2-thione (PubChem CID 11964272) has the molecular formula C12H9NO2S4 and a molecular weight of 327.48 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole-2-thione.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole-2-thione
PubChem CID11964272
Molecular FormulaC12H9NO2S4
Molecular Weight327.48 g/mol
Exact Mass326.95
IUPAC Name5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole-2-thione
SMILESCc1ccc(S(=O)(=O)n2cc3sc(=S)sc3c2)cc1
InChIInChI=1S/C12H9NO2S4/c1-8-2-4-9(5-3-8)19(14,15)13-6-10-11(7-13)18-12(16)17-10/h2-7H,1H3
InChIKeyYRNOUGLMITUOQQ-UHFFFAOYSA-N
XLogP4.04
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Tosylpyrrole
CID 640087
4-[(4-Methylphenyl)sulfanyl]-3-pyridinesulfonamide
CID 5240104
5H-1,3-Dithiolo[4,5-c]pyrrol-2-one, 5-[(4-methylphenyl)sulfonyl]-
CID 11758745
1-Tosyl-3-vinyl-pyrrole
CID 10263998
3-[[2-[5-(4-Methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 10768525
5-(4-Methylphenyl)sulfonyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole
CID 11734640
2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
CID 101049440
3-methyl-1-(4-methylbenzenesulfonyl)-1H-pyrrole
CID 14962127
1H-Pyrrole, 3,4-bis[(E)-2-cyanoethenyl]-1-[(4-methylphenyl)sulfonyl]-
CID 5466840
2-[4,5-Bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
CID 10841305
3-[[5-(2-Cyanoethylsulfanyl)-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 10555012
3,4-di-t-butyl-N-tosylpyrrole
CID 10958557

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole-2-thione?
The IUPAC name of 5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole-2-thione (CID 11964272) is 5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole-2-thione.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole-2-thione?
The canonical SMILES for 5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole-2-thione is Cc1ccc(S(=O)(=O)n2cc3sc(=S)sc3c2)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole-2-thione?
The InChIKey is YRNOUGLMITUOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2S4/c1-8-2-4-9(5-3-8)19(14,15)13-6-10-11(7-13)18-12(16)17-10/h2-7H,1H3.
What are the key properties of 5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole-2-thione?
5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole-2-thione has a molecular weight of 327.48 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole-2-thione is sourced from PubChem (CID 11964272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).