(3S)-3-methylsulfonyl-1-thiophen-2-ylsulfonylpyrrolidine

C9H13NO4S3 — CID 97354818

IUPAC(3S)-3-methylsulfonyl-1-thiophen-2-ylsulfonylpyrrolidine
SMILESCS(=O)(=O)[C@H]1CCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C9H13NO4S3/c1-16(11,12)8-4-5-10(7-8)17(13,14)9-3-2-6-15-9/h2-3,6,8H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyWLTNXCDCCLJJSO-QMMMGPOBSA-N
MW295.41 g/mol
LogP0.56
Rot. Bonds3

About (3S)-3-methylsulfonyl-1-thiophen-2-ylsulfonylpyrrolidine

(3S)-3-methylsulfonyl-1-thiophen-2-ylsulfonylpyrrolidine (PubChem CID 97354818) has the molecular formula C9H13NO4S3 and a molecular weight of 295.41 g/mol. Its IUPAC name is (3S)-3-methylsulfonyl-1-thiophen-2-ylsulfonylpyrrolidine.

Molecular Properties

Compound Name(3S)-3-methylsulfonyl-1-thiophen-2-ylsulfonylpyrrolidine
PubChem CID97354818
Molecular FormulaC9H13NO4S3
Molecular Weight295.41 g/mol
Exact Mass295.00
IUPAC Name(3S)-3-methylsulfonyl-1-thiophen-2-ylsulfonylpyrrolidine
SMILESCS(=O)(=O)[C@H]1CCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C9H13NO4S3/c1-16(11,12)8-4-5-10(7-8)17(13,14)9-3-2-6-15-9/h2-3,6,8H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyWLTNXCDCCLJJSO-QMMMGPOBSA-N
XLogP0.56
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methylsulfonyl-1-thiophen-2-ylsulfonylpyrrolidine?
The IUPAC name of (3S)-3-methylsulfonyl-1-thiophen-2-ylsulfonylpyrrolidine (CID 97354818) is (3S)-3-methylsulfonyl-1-thiophen-2-ylsulfonylpyrrolidine.
What is the SMILES notation for (3S)-3-methylsulfonyl-1-thiophen-2-ylsulfonylpyrrolidine?
The canonical SMILES for (3S)-3-methylsulfonyl-1-thiophen-2-ylsulfonylpyrrolidine is CS(=O)(=O)[C@H]1CCN(S(=O)(=O)c2cccs2)C1.
What is the InChIKey of (3S)-3-methylsulfonyl-1-thiophen-2-ylsulfonylpyrrolidine?
The InChIKey is WLTNXCDCCLJJSO-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13NO4S3/c1-16(11,12)8-4-5-10(7-8)17(13,14)9-3-2-6-15-9/h2-3,6,8H,4-5,7H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-3-methylsulfonyl-1-thiophen-2-ylsulfonylpyrrolidine?
(3S)-3-methylsulfonyl-1-thiophen-2-ylsulfonylpyrrolidine has a molecular weight of 295.41 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylsulfonyl-1-thiophen-2-ylsulfonylpyrrolidine is sourced from PubChem (CID 97354818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).