Standard Compound Records

Database Entry: cq_19443

2D-Structure

3D-Structure

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Basic Information

Name:Thiophene-2-carboxylate
Synonyms:Thiophene-2-carboxylate;2-Thenoic acid;2-Thiophenecarboxylic acid;Thiofuran-2-carboxylic acid;Thiophene-2-carboxylic acid;thiophene-2-carboxylate
Molecular Weight:127.14112
Formula:C5H3O2S-
CAS:527-72-0
Isomeric SMILES:[H]C1=C([H])C([H])=C(S1)C([O-])=O
Canonical SMILES:
InChI:InChI=1/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1
Experimental Water Solubility:7500 mg/L [BEILSTEIN]
Predicted Water Solubility:2.11 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.57 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.07 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:14709917
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c1083|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1S6611,888N_AN_AN_AN_A
2O11766N_AN_AN_AN_A
3O55776N_AN_AN_AN_A
4C411116,10,744145.5N_AN_AN_A
5C3101011,9,422137.5N_AN_AN_A
6C39910,8,311129.0N_AN_AN_A
7C3886,9,233136.0N_AN_AN_A
8C4771,5,1155183.5N_AN_AN_A
9H4410N_AN_A7.61N_AN_AN_A
10H339N_AN_A7.06N_AN_AN_A
11H228N_AN_A7.65N_AN_AN_A

Mass Spectra related

C12N14 Mass data:126.98537503
C13N14 Mass data:132.00214922
C12N15 Mass data:126.98537503
C13N15 Mass data:132.00214922

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:um-bbd
Similar Structure:
Comments: