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

C25H31NO2S7 — CID 10841305

IUPAC2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
SMILESCCCCCSC1=C(SCCCCC)SC(=C2Sc3cn(S(=O)(=O)c4ccc(C)cc4)cc3S2)S1
InChIInChI=1S/C25H31NO2S7/c1-4-6-8-14-29-22-23(30-15-9-7-5-2)34-25(33-22)24-31-20-16-26(17-21(20)32-24)35(27,28)19-12-10-18(3)11-13-19/h10-13,16-17H,4-9,14-15H2,1-3H3
InChIKeyRGSKBIZXAGODTM-UHFFFAOYSA-N
MW602.00 g/mol
LogP9.81
Rot. Bonds12

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

2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole (PubChem CID 10841305) has the molecular formula C25H31NO2S7 and a molecular weight of 602.00 g/mol. Its IUPAC name is 2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole.

Molecular Properties

Compound Name2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
PubChem CID10841305
Molecular FormulaC25H31NO2S7
Molecular Weight602.00 g/mol
Exact Mass601.04
IUPAC Name2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
SMILESCCCCCSC1=C(SCCCCC)SC(=C2Sc3cn(S(=O)(=O)c4ccc(C)cc4)cc3S2)S1
InChIInChI=1S/C25H31NO2S7/c1-4-6-8-14-29-22-23(30-15-9-7-5-2)34-25(33-22)24-31-20-16-26(17-21(20)32-24)35(27,28)19-12-10-18(3)11-13-19/h10-13,16-17H,4-9,14-15H2,1-3H3
InChIKeyRGSKBIZXAGODTM-UHFFFAOYSA-N
XLogP9.81
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.00
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
CID 46838003
5H-1,3-Dithiolo[4,5-c]pyrrol-2-one, 5-[(4-methylphenyl)sulfonyl]-
CID 11758745
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
2-(4-Methylphenyl)sulfonyl-3,4,5-tris(propan-2-ylsulfanyl)pyridine
CID 10027053
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
3,4-Dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 12933124
10-(4-Methylphenyl)sulfonyl-4-thia-10-azatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraene
CID 101874447

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole?
The IUPAC name of 2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole (CID 10841305) is 2-[4,5-bis(pentylsulfanyl)-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(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole?
The canonical SMILES for 2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole is CCCCCSC1=C(SCCCCC)SC(=C2Sc3cn(S(=O)(=O)c4ccc(C)cc4)cc3S2)S1.
What is the InChIKey of 2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole?
The InChIKey is RGSKBIZXAGODTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2S7/c1-4-6-8-14-29-22-23(30-15-9-7-5-2)34-25(33-22)24-31-20-16-26(17-21(20)32-24)35(27,28)19-12-10-18(3)11-13-19/h10-13,16-17H,4-9,14-15H2,1-3H3.
What are the key properties of 2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole?
2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole has a molecular weight of 602.00 g/mol, XLogP of 9.81, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole is sourced from PubChem (CID 10841305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).