3-(4-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one

C13H16FNO2S — CID 62918462

IUPAC3-(4-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
SMILESO=C(CCSc1ccc(F)cc1)N1CCC(O)C1
InChIInChI=1S/C13H16FNO2S/c14-10-1-3-12(4-2-10)18-8-6-13(17)15-7-5-11(16)9-15/h1-4,11,16H,5-9H2
InChIKeyBHWPRVAMPMHULJ-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.90
Rot. Bonds4

About 3-(4-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one

3-(4-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one (PubChem CID 62918462) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
PubChem CID62918462
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Name3-(4-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
SMILESO=C(CCSc1ccc(F)cc1)N1CCC(O)C1
InChIInChI=1S/C13H16FNO2S/c14-10-1-3-12(4-2-10)18-8-6-13(17)15-7-5-11(16)9-15/h1-4,11,16H,5-9H2
InChIKeyBHWPRVAMPMHULJ-UHFFFAOYSA-N
XLogP1.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one (CID 62918462) is 3-(4-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one is O=C(CCSc1ccc(F)cc1)N1CCC(O)C1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The InChIKey is BHWPRVAMPMHULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c14-10-1-3-12(4-2-10)18-8-6-13(17)15-7-5-11(16)9-15/h1-4,11,16H,5-9H2.
What are the key properties of 3-(4-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
3-(4-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one has a molecular weight of 269.34 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 62918462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).