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

C17H15NS6 — CID 10741063

IUPAC5-benzyl-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole
SMILESCSC1=C(SC)SC(=C2Sc3cn(Cc4ccccc4)cc3S2)S1
InChIInChI=1S/C17H15NS6/c1-19-14-15(20-2)24-17(23-14)16-21-12-9-18(10-13(12)22-16)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeyGCUOTFPHCRZMFE-UHFFFAOYSA-N
MW425.72 g/mol
LogP7.19
Rot. Bonds4

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

5-benzyl-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole (PubChem CID 10741063) has the molecular formula C17H15NS6 and a molecular weight of 425.72 g/mol. Its IUPAC name is 5-benzyl-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole.

Molecular Properties

Compound Name5-benzyl-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole
PubChem CID10741063
Molecular FormulaC17H15NS6
Molecular Weight425.72 g/mol
Exact Mass424.95
IUPAC Name5-benzyl-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole
SMILESCSC1=C(SC)SC(=C2Sc3cn(Cc4ccccc4)cc3S2)S1
InChIInChI=1S/C17H15NS6/c1-19-14-15(20-2)24-17(23-14)16-21-12-9-18(10-13(12)22-16)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeyGCUOTFPHCRZMFE-UHFFFAOYSA-N
XLogP7.19
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.72
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-benzyl-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole with MolForge

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Related Compounds

2-(4-Methylmercaptophenyl)-1-phenyl-6,7-dihydro-5h-pyrrolizine
CID 9815015
5H-1,3-Dithiolo[4,5-c]pyrrol-2-one, 5-[(4-methylphenyl)sulfonyl]-
CID 11758745
1-Benzyl-3-phenylsulfanylpyrrole
CID 10587782
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-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-[4,5-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
2-[10-[4,5-Bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole
CID 11767241
1-[(2-Methylsulfanylphenyl)methyl]pyrrole
CID 21793520
4-(2-Sulfanylidene-[1,3]dithiolo[4,5-c]pyrrol-5-yl)benzonitrile
CID 45140435
Bis(S-N-(1-phenylethyl)pyrrolo)tetrathiafulvalene
CID 101476312

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole?
The IUPAC name of 5-benzyl-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole (CID 10741063) is 5-benzyl-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole.
What is the SMILES notation for 5-benzyl-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole?
The canonical SMILES for 5-benzyl-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole is CSC1=C(SC)SC(=C2Sc3cn(Cc4ccccc4)cc3S2)S1.
What is the InChIKey of 5-benzyl-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole?
The InChIKey is GCUOTFPHCRZMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NS6/c1-19-14-15(20-2)24-17(23-14)16-21-12-9-18(10-13(12)22-16)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 5-benzyl-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole?
5-benzyl-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole has a molecular weight of 425.72 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole is sourced from PubChem (CID 10741063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).