chempirical

2-Octylthiophene

C12H20SCAS 880-36-4196.35 g/mol

Open in Covalent MOL file
S

Properties

Molecular formula
C12H20S
Molar mass
196.35 g/mol
Exact mass
196.1286 Da
Density
0.93 g/mL
Melting point
−44.22 °C
Boiling point
180 °C (at 12 Torr)
logP
4.65Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
7

Identifiers

CAS number
880-36-4
SMILES
CCCCCCCCc1cccs1
InChIKey
GIFWAJGKWIDXMY-UHFFFAOYSA-N
InChI
InChI=1S/C12H20S/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,10-11H,2-7,9H2,1H3

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

Names and synonyms

2 names
  • Thiophene, 2-octyl-
  • 2-n-Octylthiophene

Work with 2-Octylthiophene

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-Hexylthiophene18794-77-9100 % similar 2-Pentylthiophene4861-58-996 % similar 2-Butylthiophene1455-20-585 % similar 2-Propylthiophene1551-27-570 % similar Decylbenzene104-72-352 % similar Hexylbenzene1077-16-352 % similar Heptylbenzene1078-71-352 % similar n-Nonylbenzene1081-77-252 % similar

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

Same formula

3-(2-Ethylhexyl)thiophene121134-38-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook