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

C16H15NO2S3 — CID 70808183

IUPAC2-cyclobutylidene-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
SMILESCc1ccc(S(=O)(=O)n2cc3c(c2)SC(=C2CCC2)S3)cc1
InChIInChI=1S/C16H15NO2S3/c1-11-5-7-13(8-6-11)22(18,19)17-9-14-15(10-17)21-16(20-14)12-3-2-4-12/h5-10H,2-4H2,1H3
InChIKeyXAQIBJVRKFNXIL-UHFFFAOYSA-N
MW349.50 g/mol
LogP4.63
Rot. Bonds2

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

2-cyclobutylidene-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole (PubChem CID 70808183) has the molecular formula C16H15NO2S3 and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-cyclobutylidene-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole.

Molecular Properties

Compound Name2-cyclobutylidene-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
PubChem CID70808183
Molecular FormulaC16H15NO2S3
Molecular Weight349.50 g/mol
Exact Mass349.03
IUPAC Name2-cyclobutylidene-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
SMILESCc1ccc(S(=O)(=O)n2cc3c(c2)SC(=C2CCC2)S3)cc1
InChIInChI=1S/C16H15NO2S3/c1-11-5-7-13(8-6-11)22(18,19)17-9-14-15(10-17)21-16(20-14)12-3-2-4-12/h5-10H,2-4H2,1H3
InChIKeyXAQIBJVRKFNXIL-UHFFFAOYSA-N
XLogP4.63
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Tosylpyrrole
CID 640087
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
5-tosyl-5H-[1,3]dithiolo[4,5-c]pyrrole-2-thione
CID 11964272
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 2-cyclobutylidene-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole?
The IUPAC name of 2-cyclobutylidene-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole (CID 70808183) is 2-cyclobutylidene-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole.
What is the SMILES notation for 2-cyclobutylidene-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole?
The canonical SMILES for 2-cyclobutylidene-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole is Cc1ccc(S(=O)(=O)n2cc3c(c2)SC(=C2CCC2)S3)cc1.
What is the InChIKey of 2-cyclobutylidene-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole?
The InChIKey is XAQIBJVRKFNXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S3/c1-11-5-7-13(8-6-11)22(18,19)17-9-14-15(10-17)21-16(20-14)12-3-2-4-12/h5-10H,2-4H2,1H3.
What are the key properties of 2-cyclobutylidene-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole?
2-cyclobutylidene-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole has a molecular weight of 349.50 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylidene-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole is sourced from PubChem (CID 70808183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).