5-(2-Thienyl)valeric acid

C₉H₁₂O₂SCAS 21010-06-0184.25 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₉H₁₂O₂S
Molar mass: 184.25 g/mol
Exact mass: 184.0558 Da
logP: 2.55Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 5

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage20% of notifiers
H319 Causes serious eye irritation80% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

21010-06-0

SMILES

C1=CSC(=C1)CCCCC(=O)O

InChIKey

OQFTZRHAQGXEQU-UHFFFAOYSA-N

InChI

InChI=1S/C9H12O2S/c10-9(11)6-2-1-4-8-5-3-7-12-8/h3,5,7H,1-2,4,6H2,(H,10,11)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

5-(2-Thienyl)pentanoic acid

Work with 5-(2-Thienyl)valeric acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Thiophenebutanoic acid4653-11-690 % similar 3-(2-Thienyl)propanoic acid5928-51-878 % similar Thiophene-2-acetic acid1918-77-062 % similar Benzenepentanoic acid2270-20-459 % similar 9-Phenylnonanoic acid16269-06-057 % similar 8-Phenyloctanoic acid26547-51-357 % similar 7-Phenyl heptanoic acid40228-90-857 % similar Benzenepentadecanoic acid40228-93-157 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook