chempirical

2-Octanoylthiophene

C12H18OSCAS 30711-41-2210.34 g/mol

Open in Covalent MOL file
OS
Ketone

Properties

Molecular formula
C12H18OS
Molar mass
210.34 g/mol
Exact mass
210.1078 Da
logP
4.29Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
30711-41-2
SMILES
CCCCCCCC(=O)C1=CC=CS1
InChIKey
QRJZCQOLJVIBDE-UHFFFAOYSA-N
InChI
InChI=1S/C12H18OS/c1-2-3-4-5-6-8-11(13)12-9-7-10-14-12/h7,9-10H,2-6,8H2,1H3

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Work with 2-Octanoylthiophene

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

1-(2-Thienyl)-1-butanone5333-83-576 % similar 1-(2-Thienyl)-1-propanone13679-75-960 % similar Heptanophenone1671-75-657 % similar Octanophenone1674-37-957 % similar Dodecanophenone1674-38-057 % similar 1-Phenylnonan-1-one6008-36-257 % similar Decanophenone6048-82-457 % similar Hexanophenone942-92-754 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook