2-[4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole

C28H26N2O4S6 — CID 139230888

IUPAC2-[4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
SMILESCc1ccc(S(=O)(=O)n2c(C)c3c(c2C)SC(=C2Sc4c(c(C)n(S(=O)(=O)c5ccc(C)cc5)c4C)S2)S3)cc1
InChIInChI=1S/C28H26N2O4S6/c1-15-7-11-21(12-8-15)39(31,32)29-17(3)23-24(18(29)4)36-27(35-23)28-37-25-19(5)30(20(6)26(25)38-28)40(33,34)22-13-9-16(2)10-14-22/h7-14H,1-6H3
InChIKeyXQOPPTMXQNVGLM-UHFFFAOYSA-N
MW646.93 g/mol
LogP7.84
Rot. Bonds4

About 2-[4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole

2-[4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole (PubChem CID 139230888) has the molecular formula C28H26N2O4S6 and a molecular weight of 646.93 g/mol. Its IUPAC name is 2-[4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole.

Molecular Properties

Compound Name2-[4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
PubChem CID139230888
Molecular FormulaC28H26N2O4S6
Molecular Weight646.93 g/mol
Exact Mass646.02
IUPAC Name2-[4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
SMILESCc1ccc(S(=O)(=O)n2c(C)c3c(c2C)SC(=C2Sc4c(c(C)n(S(=O)(=O)c5ccc(C)cc5)c4C)S2)S3)cc1
InChIInChI=1S/C28H26N2O4S6/c1-15-7-11-21(12-8-15)39(31,32)29-17(3)23-24(18(29)4)36-27(35-23)28-37-25-19(5)30(20(6)26(25)38-28)40(33,34)22-13-9-16(2)10-14-22/h7-14H,1-6H3
InChIKeyXQOPPTMXQNVGLM-UHFFFAOYSA-N
XLogP7.84
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.93
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole with MolForge

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Related Compounds

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(2S)-2-methyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
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CID 164674624
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CID 12599628
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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole?
The IUPAC name of 2-[4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole (CID 139230888) is 2-[4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole.
What is the SMILES notation for 2-[4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole?
The canonical SMILES for 2-[4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole is Cc1ccc(S(=O)(=O)n2c(C)c3c(c2C)SC(=C2Sc4c(c(C)n(S(=O)(=O)c5ccc(C)cc5)c4C)S2)S3)cc1.
What is the InChIKey of 2-[4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole?
The InChIKey is XQOPPTMXQNVGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4S6/c1-15-7-11-21(12-8-15)39(31,32)29-17(3)23-24(18(29)4)36-27(35-23)28-37-25-19(5)30(20(6)26(25)38-28)40(33,34)22-13-9-16(2)10-14-22/h7-14H,1-6H3.
What are the key properties of 2-[4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole?
2-[4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole has a molecular weight of 646.93 g/mol, XLogP of 7.84, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole is sourced from PubChem (CID 139230888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).