2-(2-oxooxolan-3-yl)sulfanyl-3-phenylpropanoic acid

C13H14O4S — CID 54919408

IUPAC2-(2-oxooxolan-3-yl)sulfanyl-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SC1CCOC1=O
InChIInChI=1S/C13H14O4S/c14-12(15)11(8-9-4-2-1-3-5-9)18-10-6-7-17-13(10)16/h1-5,10-11H,6-8H2,(H,14,15)
InChIKeyKFFVJAODMBVLLA-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.73
Rot. Bonds5

About 2-(2-oxooxolan-3-yl)sulfanyl-3-phenylpropanoic acid

2-(2-oxooxolan-3-yl)sulfanyl-3-phenylpropanoic acid (PubChem CID 54919408) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-(2-oxooxolan-3-yl)sulfanyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(2-oxooxolan-3-yl)sulfanyl-3-phenylpropanoic acid
PubChem CID54919408
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name2-(2-oxooxolan-3-yl)sulfanyl-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SC1CCOC1=O
InChIInChI=1S/C13H14O4S/c14-12(15)11(8-9-4-2-1-3-5-9)18-10-6-7-17-13(10)16/h1-5,10-11H,6-8H2,(H,14,15)
InChIKeyKFFVJAODMBVLLA-UHFFFAOYSA-N
XLogP1.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentylsulfanyl-3-phenylpropanoic acid
CID 54919497
(2S)-2-[(2-oxooxolan-3-yl)amino]-3-phenylpropanoic acid
CID 18635454
2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid
CID 62386554
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
2-(2-oxooxolan-3-yl)sulfanylacetic acid
CID 43091431
(3R)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one
CID 11384471
2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid
CID 70937429
(3R)-3-(1-benzylbenzimidazol-2-yl)sulfanyloxolan-2-one
CID 975976
benzyl 2-(2-oxooxolan-3-yl)acetate
CID 91271905
2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
CID 60922642
N-benzyl-N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 57349236
3-(3-phenylmethoxypropanoyl)oxolan-2-one
CID 14808515

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxooxolan-3-yl)sulfanyl-3-phenylpropanoic acid?
The IUPAC name of 2-(2-oxooxolan-3-yl)sulfanyl-3-phenylpropanoic acid (CID 54919408) is 2-(2-oxooxolan-3-yl)sulfanyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-(2-oxooxolan-3-yl)sulfanyl-3-phenylpropanoic acid?
The canonical SMILES for 2-(2-oxooxolan-3-yl)sulfanyl-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)SC1CCOC1=O.
What is the InChIKey of 2-(2-oxooxolan-3-yl)sulfanyl-3-phenylpropanoic acid?
The InChIKey is KFFVJAODMBVLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c14-12(15)11(8-9-4-2-1-3-5-9)18-10-6-7-17-13(10)16/h1-5,10-11H,6-8H2,(H,14,15).
What are the key properties of 2-(2-oxooxolan-3-yl)sulfanyl-3-phenylpropanoic acid?
2-(2-oxooxolan-3-yl)sulfanyl-3-phenylpropanoic acid has a molecular weight of 266.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxooxolan-3-yl)sulfanyl-3-phenylpropanoic acid is sourced from PubChem (CID 54919408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).