(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenyl-3-sulfanylbutan-2-one

C14H18FNOS — CID 129213468

IUPAC(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenyl-3-sulfanylbutan-2-one
SMILESCC(S)C(=O)[C@H](c1ccccc1)N1CC[C@H](F)C1
InChIInChI=1S/C14H18FNOS/c1-10(18)14(17)13(11-5-3-2-4-6-11)16-8-7-12(15)9-16/h2-6,10,12-13,18H,7-9H2,1H3/t10?,12-,13-/m0/s1
InChIKeyUDIKNROVHKPXBZ-OLPBLLBXSA-N
MW267.37 g/mol
LogP2.66
Rot. Bonds4

About (1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenyl-3-sulfanylbutan-2-one

(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenyl-3-sulfanylbutan-2-one (PubChem CID 129213468) has the molecular formula C14H18FNOS and a molecular weight of 267.37 g/mol. Its IUPAC name is (1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenyl-3-sulfanylbutan-2-one.

Molecular Properties

Compound Name(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenyl-3-sulfanylbutan-2-one
PubChem CID129213468
Molecular FormulaC14H18FNOS
Molecular Weight267.37 g/mol
Exact Mass267.11
IUPAC Name(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenyl-3-sulfanylbutan-2-one
SMILESCC(S)C(=O)[C@H](c1ccccc1)N1CC[C@H](F)C1
InChIInChI=1S/C14H18FNOS/c1-10(18)14(17)13(11-5-3-2-4-6-11)16-8-7-12(15)9-16/h2-6,10,12-13,18H,7-9H2,1H3/t10?,12-,13-/m0/s1
InChIKeyUDIKNROVHKPXBZ-OLPBLLBXSA-N
XLogP2.66
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenyl-3-sulfanylbutan-2-one?
The IUPAC name of (1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenyl-3-sulfanylbutan-2-one (CID 129213468) is (1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenyl-3-sulfanylbutan-2-one.
What is the SMILES notation for (1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenyl-3-sulfanylbutan-2-one?
The canonical SMILES for (1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenyl-3-sulfanylbutan-2-one is CC(S)C(=O)[C@H](c1ccccc1)N1CC[C@H](F)C1.
What is the InChIKey of (1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenyl-3-sulfanylbutan-2-one?
The InChIKey is UDIKNROVHKPXBZ-OLPBLLBXSA-N. The full InChI is InChI=1S/C14H18FNOS/c1-10(18)14(17)13(11-5-3-2-4-6-11)16-8-7-12(15)9-16/h2-6,10,12-13,18H,7-9H2,1H3/t10?,12-,13-/m0/s1.
What are the key properties of (1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenyl-3-sulfanylbutan-2-one?
(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenyl-3-sulfanylbutan-2-one has a molecular weight of 267.37 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenyl-3-sulfanylbutan-2-one is sourced from PubChem (CID 129213468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).