2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole

C17H15NO2S7 — CID 101049440

IUPAC2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
SMILESCSC1=C(SC)SC(=C2Sc3cn(S(=O)(=O)c4ccc(C)cc4)cc3S2)S1
InChIInChI=1S/C17H15NO2S7/c1-10-4-6-11(7-5-10)27(19,20)18-8-12-13(9-18)24-16(23-12)17-25-14(21-2)15(22-3)26-17/h4-9H,1-3H3
InChIKeyYCKPWBPSYAGJBV-UHFFFAOYSA-N
MW489.78 g/mol
LogP6.69
Rot. Bonds4

About 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole

2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole (PubChem CID 101049440) has the molecular formula C17H15NO2S7 and a molecular weight of 489.78 g/mol. Its IUPAC name is 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole.

Molecular Properties

Compound Name2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
PubChem CID101049440
Molecular FormulaC17H15NO2S7
Molecular Weight489.78 g/mol
Exact Mass488.91
IUPAC Name2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
SMILESCSC1=C(SC)SC(=C2Sc3cn(S(=O)(=O)c4ccc(C)cc4)cc3S2)S1
InChIInChI=1S/C17H15NO2S7/c1-10-4-6-11(7-5-10)27(19,20)18-8-12-13(9-18)24-16(23-12)17-25-14(21-2)15(22-3)26-17/h4-9H,1-3H3
InChIKeyYCKPWBPSYAGJBV-UHFFFAOYSA-N
XLogP6.69
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.78
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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
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
2-[10-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
CID 10963397

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole?
The IUPAC name of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole (CID 101049440) is 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole.
What is the SMILES notation for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole?
The canonical SMILES for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole is CSC1=C(SC)SC(=C2Sc3cn(S(=O)(=O)c4ccc(C)cc4)cc3S2)S1.
What is the InChIKey of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole?
The InChIKey is YCKPWBPSYAGJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S7/c1-10-4-6-11(7-5-10)27(19,20)18-8-12-13(9-18)24-16(23-12)17-25-14(21-2)15(22-3)26-17/h4-9H,1-3H3.
What are the key properties of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole?
2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole has a molecular weight of 489.78 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole is sourced from PubChem (CID 101049440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).