3-acetyloxy-2-thiophen-2-ylpropanoic acid

C9H10O4S — CID 91051599

IUPAC3-acetyloxy-2-thiophen-2-ylpropanoic acid
SMILESCC(=O)OCC(C(=O)O)c1cccs1
InChIInChI=1S/C9H10O4S/c1-6(10)13-5-7(9(11)12)8-3-2-4-14-8/h2-4,7H,5H2,1H3,(H,11,12)
InChIKeyDQHUVXRVXZOFCX-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.48
Rot. Bonds4

About 3-acetyloxy-2-thiophen-2-ylpropanoic acid

3-acetyloxy-2-thiophen-2-ylpropanoic acid (PubChem CID 91051599) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is 3-acetyloxy-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-acetyloxy-2-thiophen-2-ylpropanoic acid
PubChem CID91051599
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name3-acetyloxy-2-thiophen-2-ylpropanoic acid
SMILESCC(=O)OCC(C(=O)O)c1cccs1
InChIInChI=1S/C9H10O4S/c1-6(10)13-5-7(9(11)12)8-3-2-4-14-8/h2-4,7H,5H2,1H3,(H,11,12)
InChIKeyDQHUVXRVXZOFCX-UHFFFAOYSA-N
XLogP1.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-thiophen-2-ylbutanoic acid;hydrochloride
CID 141021688
5-chloro-2-thiophen-2-ylpentanoic acid
CID 11160300
(2R)-3-acetyloxy-2-(4-chlorophenyl)propanoic acid
CID 10538158
[(1R,2R)-2-acetyloxy-1,2-dithiophen-2-ylethyl] acetate
CID 10710099
4-(tert-butylamino)-4-oxo-2-thiophen-2-ylbutanoic acid
CID 70083216
methyl 2-thiophen-2-ylpropanoate
CID 12819459
3-[methyl(1-thiophen-2-ylethyl)amino]-2-phenylpropanoic acid
CID 63068999
3-(3-hydroxy-4-methoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22681173
2-amino-2-thiophen-2-ylacetic acid;hydrochloride
CID 69120250
1-amino-1-thiophen-2-ylpropan-2-one
CID 55294508
3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83953051
2-methylpropyl acetate;toluene
CID 19602176

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-acetyloxy-2-thiophen-2-ylpropanoic acid (CID 91051599) is 3-acetyloxy-2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-acetyloxy-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-acetyloxy-2-thiophen-2-ylpropanoic acid is CC(=O)OCC(C(=O)O)c1cccs1.
What is the InChIKey of 3-acetyloxy-2-thiophen-2-ylpropanoic acid?
The InChIKey is DQHUVXRVXZOFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-6(10)13-5-7(9(11)12)8-3-2-4-14-8/h2-4,7H,5H2,1H3,(H,11,12).
What are the key properties of 3-acetyloxy-2-thiophen-2-ylpropanoic acid?
3-acetyloxy-2-thiophen-2-ylpropanoic acid has a molecular weight of 214.24 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 91051599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).