2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone

C13H16FNOS2 — CID 97427187

IUPAC2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone
SMILESCS[C@H]1CCN(C(=O)CSc2ccc(F)cc2)C1
InChIInChI=1S/C13H16FNOS2/c1-17-12-6-7-15(8-12)13(16)9-18-11-4-2-10(14)3-5-11/h2-5,12H,6-9H2,1H3/t12-/m0/s1
InChIKeyFXLKWAJFBDJRRM-LBPRGKRZSA-N
MW285.41 g/mol
LogP2.88
Rot. Bonds4

About 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone

2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone (PubChem CID 97427187) has the molecular formula C13H16FNOS2 and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone
PubChem CID97427187
Molecular FormulaC13H16FNOS2
Molecular Weight285.41 g/mol
Exact Mass285.07
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone
SMILESCS[C@H]1CCN(C(=O)CSc2ccc(F)cc2)C1
InChIInChI=1S/C13H16FNOS2/c1-17-12-6-7-15(8-12)13(16)9-18-11-4-2-10(14)3-5-11/h2-5,12H,6-9H2,1H3/t12-/m0/s1
InChIKeyFXLKWAJFBDJRRM-LBPRGKRZSA-N
XLogP2.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone (CID 97427187) is 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone is CS[C@H]1CCN(C(=O)CSc2ccc(F)cc2)C1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone?
The InChIKey is FXLKWAJFBDJRRM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16FNOS2/c1-17-12-6-7-15(8-12)13(16)9-18-11-4-2-10(14)3-5-11/h2-5,12H,6-9H2,1H3/t12-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone?
2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone has a molecular weight of 285.41 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97427187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).