(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-fluoropyrrolidin-1-yl)-2-phenylacetic acid
CID 68764013
(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylbutan-2-one
CID 67725215
1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylpropan-2-one
CID 70896720
2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl fluoride
CID 89077825
1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylbutan-2-one
CID 163432862
2-(4-methylpiperidin-1-yl)-2-phenylacetic acid chloride
CID 53350421
2-[3-(methylamino)piperidin-1-yl]-2-phenyl-1-piperidin-1-ylethanone
CID 119918296
ethane;1-(4-hydroxypiperidin-1-yl)-1-phenylpropan-2-one
CID 143630259
(2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 98752121
N-cyclopropyl-2-[3-(methylamino)piperidin-1-yl]-2-phenylacetamide
CID 119918563
1-methyl-4-phenylpiperidine;(2R)-2-phenyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
CID 142020821
2-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylacetohydrazide
CID 63584652

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).