5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-one

C12H9NO3S3 — CID 11758745

IUPAC5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-one
SMILESCc1ccc(S(=O)(=O)n2cc3sc(=O)sc3c2)cc1
InChIInChI=1S/C12H9NO3S3/c1-8-2-4-9(5-3-8)19(15,16)13-6-10-11(7-13)18-12(14)17-10/h2-7H,1H3
InChIKeyAHPBQGAOWWFLQH-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.67
Rot. Bonds2

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

5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-one (PubChem CID 11758745) has the molecular formula C12H9NO3S3 and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-one.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-one
PubChem CID11758745
Molecular FormulaC12H9NO3S3
Molecular Weight311.41 g/mol
Exact Mass310.97
IUPAC Name5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-one
SMILESCc1ccc(S(=O)(=O)n2cc3sc(=O)sc3c2)cc1
InChIInChI=1S/C12H9NO3S3/c1-8-2-4-9(5-3-8)19(15,16)13-6-10-11(7-13)18-12(14)17-10/h2-7H,1H3
InChIKeyAHPBQGAOWWFLQH-UHFFFAOYSA-N
XLogP2.67
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-one?
The IUPAC name of 5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-one (CID 11758745) is 5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-one.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-one?
The canonical SMILES for 5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-one is Cc1ccc(S(=O)(=O)n2cc3sc(=O)sc3c2)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-one?
The InChIKey is AHPBQGAOWWFLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S3/c1-8-2-4-9(5-3-8)19(15,16)13-6-10-11(7-13)18-12(14)17-10/h2-7H,1H3.
What are the key properties of 5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-one?
5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-one has a molecular weight of 311.41 g/mol, XLogP of 2.67, 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]pyrrol-2-one is sourced from PubChem (CID 11758745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).