2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid

C15H18O4S — CID 44580728

IUPAC2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid
SMILESCCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CC(=O)O
InChIInChI=1S/C15H18O4S/c1-2-6-12-11(9-13(16)17)14(15(18)19-12)20-10-7-4-3-5-8-10/h3-5,7-8,11-12,14H,2,6,9H2,1H3,(H,16,17)/t11-,12-,14+/m1/s1
InChIKeyYEEDVGAXWQCIRV-BZPMIXESSA-N
MW294.37 g/mol
LogP2.96
Rot. Bonds6

About 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid

2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid (PubChem CID 44580728) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid
PubChem CID44580728
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid
SMILESCCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CC(=O)O
InChIInChI=1S/C15H18O4S/c1-2-6-12-11(9-13(16)17)14(15(18)19-12)20-10-7-4-3-5-8-10/h3-5,7-8,11-12,14H,2,6,9H2,1H3,(H,16,17)/t11-,12-,14+/m1/s1
InChIKeyYEEDVGAXWQCIRV-BZPMIXESSA-N
XLogP2.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid (CID 44580728) is 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid is CCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid?
The InChIKey is YEEDVGAXWQCIRV-BZPMIXESSA-N. The full InChI is InChI=1S/C15H18O4S/c1-2-6-12-11(9-13(16)17)14(15(18)19-12)20-10-7-4-3-5-8-10/h3-5,7-8,11-12,14H,2,6,9H2,1H3,(H,16,17)/t11-,12-,14+/m1/s1.
What are the key properties of 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid?
2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid has a molecular weight of 294.37 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid is sourced from PubChem (CID 44580728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).