7-(4-methylphenyl)sulfonyl-1,5-dihydrotrithiepino[5,6-c]pyrrole

C13H13NO2S4 — CID 139974761

IUPAC7-(4-methylphenyl)sulfonyl-1,5-dihydrotrithiepino[5,6-c]pyrrole
SMILESCc1ccc(S(=O)(=O)n2cc3c(c2)CSSSC3)cc1
InChIInChI=1S/C13H13NO2S4/c1-10-2-4-13(5-3-10)20(15,16)14-6-11-8-17-19-18-9-12(11)7-14/h2-7H,8-9H2,1H3
InChIKeyCOBRANPIVKWOQO-UHFFFAOYSA-N
MW343.52 g/mol
LogP4.08
Rot. Bonds2

About 7-(4-methylphenyl)sulfonyl-1,5-dihydrotrithiepino[5,6-c]pyrrole

7-(4-methylphenyl)sulfonyl-1,5-dihydrotrithiepino[5,6-c]pyrrole (PubChem CID 139974761) has the molecular formula C13H13NO2S4 and a molecular weight of 343.52 g/mol. Its IUPAC name is 7-(4-methylphenyl)sulfonyl-1,5-dihydrotrithiepino[5,6-c]pyrrole.

Molecular Properties

Compound Name7-(4-methylphenyl)sulfonyl-1,5-dihydrotrithiepino[5,6-c]pyrrole
PubChem CID139974761
Molecular FormulaC13H13NO2S4
Molecular Weight343.52 g/mol
Exact Mass342.98
IUPAC Name7-(4-methylphenyl)sulfonyl-1,5-dihydrotrithiepino[5,6-c]pyrrole
SMILESCc1ccc(S(=O)(=O)n2cc3c(c2)CSSSC3)cc1
InChIInChI=1S/C13H13NO2S4/c1-10-2-4-13(5-3-10)20(15,16)14-6-11-8-17-19-18-9-12(11)7-14/h2-7H,8-9H2,1H3
InChIKeyCOBRANPIVKWOQO-UHFFFAOYSA-N
XLogP4.08
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol
CID 23082148
1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine
CID 12641448
4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde
CID 102335687
1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one
CID 71680984
3-methyl-4-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole
CID 175313676
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-(4-methylphenyl)sulfonylpyrrole-3-sulfonyl chloride
CID 86232436
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)sulfonyl-1,5-dihydrotrithiepino[5,6-c]pyrrole?
The IUPAC name of 7-(4-methylphenyl)sulfonyl-1,5-dihydrotrithiepino[5,6-c]pyrrole (CID 139974761) is 7-(4-methylphenyl)sulfonyl-1,5-dihydrotrithiepino[5,6-c]pyrrole.
What is the SMILES notation for 7-(4-methylphenyl)sulfonyl-1,5-dihydrotrithiepino[5,6-c]pyrrole?
The canonical SMILES for 7-(4-methylphenyl)sulfonyl-1,5-dihydrotrithiepino[5,6-c]pyrrole is Cc1ccc(S(=O)(=O)n2cc3c(c2)CSSSC3)cc1.
What is the InChIKey of 7-(4-methylphenyl)sulfonyl-1,5-dihydrotrithiepino[5,6-c]pyrrole?
The InChIKey is COBRANPIVKWOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S4/c1-10-2-4-13(5-3-10)20(15,16)14-6-11-8-17-19-18-9-12(11)7-14/h2-7H,8-9H2,1H3.
What are the key properties of 7-(4-methylphenyl)sulfonyl-1,5-dihydrotrithiepino[5,6-c]pyrrole?
7-(4-methylphenyl)sulfonyl-1,5-dihydrotrithiepino[5,6-c]pyrrole has a molecular weight of 343.52 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)sulfonyl-1,5-dihydrotrithiepino[5,6-c]pyrrole is sourced from PubChem (CID 139974761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).