1-[3-(4-methylphenyl)sulfonylphenyl]sulfanylpyrrolidine

C17H19NO2S2 — CID 145356713

IUPAC1-[3-(4-methylphenyl)sulfonylphenyl]sulfanylpyrrolidine
SMILESCc1ccc(S(=O)(=O)c2cccc(SN3CCCC3)c2)cc1
InChIInChI=1S/C17H19NO2S2/c1-14-7-9-16(10-8-14)22(19,20)17-6-4-5-15(13-17)21-18-11-2-3-12-18/h4-10,13H,2-3,11-12H2,1H3
InChIKeyJOQYIZRYFGDZHT-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.93
Rot. Bonds4

About 1-[3-(4-methylphenyl)sulfonylphenyl]sulfanylpyrrolidine

1-[3-(4-methylphenyl)sulfonylphenyl]sulfanylpyrrolidine (PubChem CID 145356713) has the molecular formula C17H19NO2S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)sulfonylphenyl]sulfanylpyrrolidine.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)sulfonylphenyl]sulfanylpyrrolidine
PubChem CID145356713
Molecular FormulaC17H19NO2S2
Molecular Weight333.48 g/mol
Exact Mass333.09
IUPAC Name1-[3-(4-methylphenyl)sulfonylphenyl]sulfanylpyrrolidine
SMILESCc1ccc(S(=O)(=O)c2cccc(SN3CCCC3)c2)cc1
InChIInChI=1S/C17H19NO2S2/c1-14-7-9-16(10-8-14)22(19,20)17-6-4-5-15(13-17)21-18-11-2-3-12-18/h4-10,13H,2-3,11-12H2,1H3
InChIKeyJOQYIZRYFGDZHT-UHFFFAOYSA-N
XLogP3.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)sulfonylphenyl]sulfanylpyrrolidine?
The IUPAC name of 1-[3-(4-methylphenyl)sulfonylphenyl]sulfanylpyrrolidine (CID 145356713) is 1-[3-(4-methylphenyl)sulfonylphenyl]sulfanylpyrrolidine.
What is the SMILES notation for 1-[3-(4-methylphenyl)sulfonylphenyl]sulfanylpyrrolidine?
The canonical SMILES for 1-[3-(4-methylphenyl)sulfonylphenyl]sulfanylpyrrolidine is Cc1ccc(S(=O)(=O)c2cccc(SN3CCCC3)c2)cc1.
What is the InChIKey of 1-[3-(4-methylphenyl)sulfonylphenyl]sulfanylpyrrolidine?
The InChIKey is JOQYIZRYFGDZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S2/c1-14-7-9-16(10-8-14)22(19,20)17-6-4-5-15(13-17)21-18-11-2-3-12-18/h4-10,13H,2-3,11-12H2,1H3.
What are the key properties of 1-[3-(4-methylphenyl)sulfonylphenyl]sulfanylpyrrolidine?
1-[3-(4-methylphenyl)sulfonylphenyl]sulfanylpyrrolidine has a molecular weight of 333.48 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)sulfonylphenyl]sulfanylpyrrolidine is sourced from PubChem (CID 145356713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).