(2S)-2-ethoxy-3-thiophen-3-ylpropanoic acid

C9H12O3S — CID 11608110

IUPAC(2S)-2-ethoxy-3-thiophen-3-ylpropanoic acid
SMILESCCO[C@@H](Cc1ccsc1)C(=O)O
InChIInChI=1S/C9H12O3S/c1-2-12-8(9(10)11)5-7-3-4-13-6-7/h3-4,6,8H,2,5H2,1H3,(H,10,11)/t8-/m0/s1
InChIKeyXXAPOTCYUPJDMJ-QMMMGPOBSA-N
MW200.26 g/mol
LogP1.78
Rot. Bonds5

About (2S)-2-ethoxy-3-thiophen-3-ylpropanoic acid

(2S)-2-ethoxy-3-thiophen-3-ylpropanoic acid (PubChem CID 11608110) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-thiophen-3-ylpropanoic acid
PubChem CID11608110
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name(2S)-2-ethoxy-3-thiophen-3-ylpropanoic acid
SMILESCCO[C@@H](Cc1ccsc1)C(=O)O
InChIInChI=1S/C9H12O3S/c1-2-12-8(9(10)11)5-7-3-4-13-6-7/h3-4,6,8H,2,5H2,1H3,(H,10,11)/t8-/m0/s1
InChIKeyXXAPOTCYUPJDMJ-QMMMGPOBSA-N
XLogP1.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxy-3-phenylpropanoic acid
CID 54403311
2-ethoxy-3-(4-iodophenyl)propanoic acid
CID 133245448
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-ethoxybutanoic acid
CID 55147673
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
2-ethoxy-3-(3-methylphenyl)propanoic acid
CID 84722685
3-(3-chlorophenyl)-2-ethoxypropanoic acid
CID 84726077
3-ethoxy-4-methyl-1-thiophen-3-ylpentan-2-one
CID 116708767
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
CID 70033606
(2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid
CID 100528176
(2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid
CID 95476060
4-ethoxy-5-methyl-1-thiophen-3-ylhexan-3-one
CID 116708679

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-thiophen-3-ylpropanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-thiophen-3-ylpropanoic acid (CID 11608110) is (2S)-2-ethoxy-3-thiophen-3-ylpropanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-thiophen-3-ylpropanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-thiophen-3-ylpropanoic acid is CCO[C@@H](Cc1ccsc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-thiophen-3-ylpropanoic acid?
The InChIKey is XXAPOTCYUPJDMJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12O3S/c1-2-12-8(9(10)11)5-7-3-4-13-6-7/h3-4,6,8H,2,5H2,1H3,(H,10,11)/t8-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-thiophen-3-ylpropanoic acid?
(2S)-2-ethoxy-3-thiophen-3-ylpropanoic acid has a molecular weight of 200.26 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 11608110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).