3-(2-Thienyl)acrylic acid

C₇H₆O₂SCAS 15690-25-2154.18 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid

Properties

Molecular formula: C₇H₆O₂S
Molar mass: 154.18 g/mol
Exact mass: 154.0089 Da
Melting point: 146–148 °C
logP: 1.85Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2
Double bonds: EE/Z, in SMILES order

Hazards

Warning

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

Aggregated from 40 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, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

15690-25-2

SMILES

O=C(O)/C=C/c1cccs1

InChIKey

KKMZQOIASVGJQE-ONEGZZNKSA-N

InChI

InChI=1S/C7H6O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)/b4-3+

Weigh it out

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

Names and synonyms

12 names

(2E)-3-(2-Thienyl)-2-propenoic acid
2-Propenoic acid, 3-(2-thienyl)-, (2E)-
2-Thiopheneacrylic acid, (E)-
2-Propenoic acid, 3-(2-thienyl)-, (E)-
(E)-3-(2-Thienyl)acrylic acid
(E)-3-(Thiophen-2-yl)acrylic acid
trans-3-Thiopheneacrylic acid
(E)-3-(Thiophen-2-yl)-2-propenoic acid
(2E)-3-(2-Thiophenyl)-2-propenoic acid
trans-3-(2-Thienyl)acrylic acid
trans-3-(2-Thienyl)-2-propenoic acid
(E)-3-(Thien-2-yl)acrylic acid

Work with 3-(2-Thienyl)acrylic 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

3-(2-Thienyl)-2-propenoic acid1124-65-8Stereo not defined

Similar compounds

4-(2-Thienyl)-3-buten-2-one874-83-959 % similar p-Phenylenediacrylic acid16323-43-652 % similar Cinnamic acid140-10-352 % similar Cinnamic acid621-82-952 % similar 1-(4-Methylphenyl)-3-(2-thienyl)-2-propen-1-one6028-89-350 % similar 3-(2,6-Dichlorophenyl)-2-propenoic acid5345-89-147 % similar trans-2,6-Difluorocinnamic acid102082-89-346 % similar 2-Formylcinnamic acid130036-17-846 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Mercaptobenzoic acid1074-36-8 3-(3-Thienyl)acrylic acid1195-52-4 Thiosalicylic acid147-93-3 3-Mercaptobenzoic acid4869-59-4

Elsewhere

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