2,2-Dimethyl-1-(thiophen-2-yl)propan-1-one

C₉H₁₂OSCAS 20409-48-7168.25 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₂OS
Molar mass: 168.25 g/mol
Exact mass: 168.0609 Da
logP: 2.98Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P501

Identifiers

CAS number

20409-48-7

SMILES

CC(C)(C)C(=O)C1=CC=CS1

InChIKey

PMUOKYKJIKZPIR-UHFFFAOYSA-N

InChI

InChI=1S/C9H12OS/c1-9(2,3)8(10)7-5-4-6-11-7/h4-6H,1-3H3

Weigh it out

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

Names and synonyms

1 names

2-(Trimethylacetyl)thiophene

Work with 2,2-Dimethyl-1-(thiophen-2-yl)propan-1-one

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-Thienyl ketone704-38-152 % similar 2,2'-Thenil7333-07-552 % similar 2-Thiophenecarboxamide5813-89-852 % similar 2-Acetylthiophene88-15-352 % similar 2,2-Dimethyl-1-phenyl-1-propanone938-16-948 % similar 1-(2-Thienyl)-1-propanone13679-75-947 % similar Methyl thenoate5380-42-747 % similar Cyclopropyl-2-thienylmethanone6193-47-147 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-[(Phenylmethyl)thio]ethanol3878-41-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook