(2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid

C9H8O4S — CID 97034968

IUPAC(2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
SMILESO=C1C[C@@H](C(=O)O)[C@@H](c2cccs2)O1
InChIInChI=1S/C9H8O4S/c10-7-4-5(9(11)12)8(13-7)6-2-1-3-14-6/h1-3,5,8H,4H2,(H,11,12)/t5-,8+/m1/s1
InChIKeyZLFREXCVVVWOMR-XRGYYRRGSA-N
MW212.23 g/mol
LogP1.44
Rot. Bonds2

About (2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid

(2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid (PubChem CID 97034968) has the molecular formula C9H8O4S and a molecular weight of 212.23 g/mol. Its IUPAC name is (2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
PubChem CID97034968
Molecular FormulaC9H8O4S
Molecular Weight212.23 g/mol
Exact Mass212.01
IUPAC Name(2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
SMILESO=C1C[C@@H](C(=O)O)[C@@H](c2cccs2)O1
InChIInChI=1S/C9H8O4S/c10-7-4-5(9(11)12)8(13-7)6-2-1-3-14-6/h1-3,5,8H,4H2,(H,11,12)/t5-,8+/m1/s1
InChIKeyZLFREXCVVVWOMR-XRGYYRRGSA-N
XLogP1.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
CID 97034970
(2S,3S)-5-oxo-2-phenyloxolane-3-carboxylic acid
CID 825874
(2S,3S)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid
CID 82394638
(2R,3R)-2-(4-chlorophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034925
(2S,3S)-2-(5-methylfuran-2-yl)-5-oxooxolane-3-carboxylic acid
CID 97034978
3-(2-thiophen-2-ylpyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103550294
2-thiophen-2-ylcyclohexane-1-carboxylic acid
CID 79014995
2-thiophen-2-ylcyclopentane-1-carboxylic acid
CID 81008433
2-(4-cyanophenyl)-5-oxooxolane-3-carboxylic acid
CID 151580211
(5R,6S)-5-bromo-6-thiophen-2-yloxan-2-one
CID 134965227
(3S,4R)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid
CID 96621498
(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid
CID 95166968

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid?
The IUPAC name of (2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid (CID 97034968) is (2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid?
The canonical SMILES for (2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid is O=C1C[C@@H](C(=O)O)[C@@H](c2cccs2)O1.
What is the InChIKey of (2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid?
The InChIKey is ZLFREXCVVVWOMR-XRGYYRRGSA-N. The full InChI is InChI=1S/C9H8O4S/c10-7-4-5(9(11)12)8(13-7)6-2-1-3-14-6/h1-3,5,8H,4H2,(H,11,12)/t5-,8+/m1/s1.
What are the key properties of (2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid?
(2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid has a molecular weight of 212.23 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid is sourced from PubChem (CID 97034968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).