[(3S)-3-methylsulfonylpyrrolidin-1-yl]-thiophen-3-ylmethanone

C10H13NO3S2 — CID 97414860

IUPAC[(3S)-3-methylsulfonylpyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESCS(=O)(=O)[C@H]1CCN(C(=O)c2ccsc2)C1
InChIInChI=1S/C10H13NO3S2/c1-16(13,14)9-2-4-11(6-9)10(12)8-3-5-15-7-8/h3,5,7,9H,2,4,6H2,1H3/t9-/m0/s1
InChIKeyDOUXHCLLLGRQRU-VIFPVBQESA-N
MW259.35 g/mol
LogP1.01
Rot. Bonds2

About [(3S)-3-methylsulfonylpyrrolidin-1-yl]-thiophen-3-ylmethanone

[(3S)-3-methylsulfonylpyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 97414860) has the molecular formula C10H13NO3S2 and a molecular weight of 259.35 g/mol. Its IUPAC name is [(3S)-3-methylsulfonylpyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-methylsulfonylpyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID97414860
Molecular FormulaC10H13NO3S2
Molecular Weight259.35 g/mol
Exact Mass259.03
IUPAC Name[(3S)-3-methylsulfonylpyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESCS(=O)(=O)[C@H]1CCN(C(=O)c2ccsc2)C1
InChIInChI=1S/C10H13NO3S2/c1-16(13,14)9-2-4-11(6-9)10(12)8-3-5-15-7-8/h3,5,7,9H,2,4,6H2,1H3/t9-/m0/s1
InChIKeyDOUXHCLLLGRQRU-VIFPVBQESA-N
XLogP1.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methylsulfonylpyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3S)-3-methylsulfonylpyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 97414860) is [(3S)-3-methylsulfonylpyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3S)-3-methylsulfonylpyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3S)-3-methylsulfonylpyrrolidin-1-yl]-thiophen-3-ylmethanone is CS(=O)(=O)[C@H]1CCN(C(=O)c2ccsc2)C1.
What is the InChIKey of [(3S)-3-methylsulfonylpyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is DOUXHCLLLGRQRU-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13NO3S2/c1-16(13,14)9-2-4-11(6-9)10(12)8-3-5-15-7-8/h3,5,7,9H,2,4,6H2,1H3/t9-/m0/s1.
What are the key properties of [(3S)-3-methylsulfonylpyrrolidin-1-yl]-thiophen-3-ylmethanone?
[(3S)-3-methylsulfonylpyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 259.35 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methylsulfonylpyrrolidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97414860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).