2-(3,4-Dimethoxyphenylthio)acetic acid

C₁₀H₁₂O₄SCAS 95735-63-0228.26 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Sulfide

Properties

Molecular formula: C₁₀H₁₂O₄S
Molar mass: 228.26 g/mol
Exact mass: 228.0456 Da
logP: 1.88Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 5

Hazards

Danger

H301 Toxic if swallowed20% of notifiers
H315 Causes skin irritation80% of notifiers
H319 Causes serious eye irritation80% of notifiers
H335 May cause respiratory irritation80% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

95735-63-0

SMILES

COC1=C(C=C(C=C1)SCC(=O)O)OC

InChIKey

ANVXBTSSFGHHBD-UHFFFAOYSA-N

InChI

InChI=1S/C10H12O4S/c1-13-8-4-3-7(5-9(8)14-2)15-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)

Weigh it out

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

Work with 2-(3,4-Dimethoxyphenylthio)acetic 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

(3,4-Dimethoxyphenyl)acetic acid93-40-357 % similar 3-(3,4-Dimethoxyphenyl)propionic acid2107-70-255 % similar 2-[(4-Methylphenyl)sulfanyl]acetic acid3996-29-054 % similar (Phenylthio)acetic acid103-04-851 % similar 2-[(4-Aminophenyl)thio]acetic acid104-18-750 % similar 2-[(4-Fluorophenyl)thio]acetic acid332-51-450 % similar 2-((4-Chlorophenyl)sulfanyl)acetic acid3405-88-750 % similar 3-Amino-3-(3,4-dimethoxyphenyl)propanoic acid34840-85-250 % similar

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

Same formula

(R)-Glycidyl tosylate113826-06-5 Oxetan-3-yl 4-methylbenzene-1-sulfonate26272-83-3 (S)-Glycidyl tosylate70987-78-9 Ethyl phenylsulfonylacetate7605-30-3

Elsewhere

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