1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone

C12H14FNO3S — CID 106671220

IUPAC1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(F)cc1)N1CC(O)C(O)C1
InChIInChI=1S/C12H14FNO3S/c13-8-1-3-9(4-2-8)18-7-12(17)14-5-10(15)11(16)6-14/h1-4,10-11,15-16H,5-7H2
InChIKeySTGMAOZJYZGKAU-UHFFFAOYSA-N
MW271.31 g/mol
LogP0.48
Rot. Bonds3

About 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone

1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone (PubChem CID 106671220) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone
PubChem CID106671220
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(F)cc1)N1CC(O)C(O)C1
InChIInChI=1S/C12H14FNO3S/c13-8-1-3-9(4-2-8)18-7-12(17)14-5-10(15)11(16)6-14/h1-4,10-11,15-16H,5-7H2
InChIKeySTGMAOZJYZGKAU-UHFFFAOYSA-N
XLogP0.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone 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-(4-fluorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 54878308
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-fluorophenyl)sulfanylethanone
CID 106671689
2-(4-fluorophenyl)sulfanyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 22054661
1-[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone
CID 53034648
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 1121259
benzyl N-[1-[2-(4-fluorophenyl)sulfanylacetyl]azetidin-3-yl]carbamate
CID 146024085
1-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-2-(4-hydroxyphenyl)sulfanylethanone
CID 125145351
2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 55717949
3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one
CID 79410640
2-(4-fluorophenyl)sulfanylacetate
CID 4115535
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
2-(4-fluorophenyl)sulfanyl-1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone
CID 129417329

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone (CID 106671220) is 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone is O=C(CSc1ccc(F)cc1)N1CC(O)C(O)C1.
What is the InChIKey of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone?
The InChIKey is STGMAOZJYZGKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c13-8-1-3-9(4-2-8)18-7-12(17)14-5-10(15)11(16)6-14/h1-4,10-11,15-16H,5-7H2.
What are the key properties of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone?
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone has a molecular weight of 271.31 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone is sourced from PubChem (CID 106671220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).