3-[3-(4-fluorophenoxy)sulfanylpyrrolidin-1-yl]propane-1,2-diol

C13H18FNO3S — CID 142283468

IUPAC3-[3-(4-fluorophenoxy)sulfanylpyrrolidin-1-yl]propane-1,2-diol
SMILESOCC(O)CN1CCC(SOc2ccc(F)cc2)C1
InChIInChI=1S/C13H18FNO3S/c14-10-1-3-12(4-2-10)18-19-13-5-6-15(8-13)7-11(17)9-16/h1-4,11,13,16-17H,5-9H2
InChIKeyLOXGADYCJVXHRO-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.28
Rot. Bonds6

About 3-[3-(4-fluorophenoxy)sulfanylpyrrolidin-1-yl]propane-1,2-diol

3-[3-(4-fluorophenoxy)sulfanylpyrrolidin-1-yl]propane-1,2-diol (PubChem CID 142283468) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[3-(4-fluorophenoxy)sulfanylpyrrolidin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-(4-fluorophenoxy)sulfanylpyrrolidin-1-yl]propane-1,2-diol
PubChem CID142283468
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name3-[3-(4-fluorophenoxy)sulfanylpyrrolidin-1-yl]propane-1,2-diol
SMILESOCC(O)CN1CCC(SOc2ccc(F)cc2)C1
InChIInChI=1S/C13H18FNO3S/c14-10-1-3-12(4-2-10)18-19-13-5-6-15(8-13)7-11(17)9-16/h1-4,11,13,16-17H,5-9H2
InChIKeyLOXGADYCJVXHRO-UHFFFAOYSA-N
XLogP1.28
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenoxy)sulfanylpyrrolidin-1-yl]propane-1,2-diol?
The IUPAC name of 3-[3-(4-fluorophenoxy)sulfanylpyrrolidin-1-yl]propane-1,2-diol (CID 142283468) is 3-[3-(4-fluorophenoxy)sulfanylpyrrolidin-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[3-(4-fluorophenoxy)sulfanylpyrrolidin-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[3-(4-fluorophenoxy)sulfanylpyrrolidin-1-yl]propane-1,2-diol is OCC(O)CN1CCC(SOc2ccc(F)cc2)C1.
What is the InChIKey of 3-[3-(4-fluorophenoxy)sulfanylpyrrolidin-1-yl]propane-1,2-diol?
The InChIKey is LOXGADYCJVXHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c14-10-1-3-12(4-2-10)18-19-13-5-6-15(8-13)7-11(17)9-16/h1-4,11,13,16-17H,5-9H2.
What are the key properties of 3-[3-(4-fluorophenoxy)sulfanylpyrrolidin-1-yl]propane-1,2-diol?
3-[3-(4-fluorophenoxy)sulfanylpyrrolidin-1-yl]propane-1,2-diol has a molecular weight of 287.36 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenoxy)sulfanylpyrrolidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 142283468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).