3,5-Dimethylthianaphthene

C₁₀H₁₀SCAS 1964-45-0162.25 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₀S
Molar mass: 162.25 g/mol
Exact mass: 162.0503 Da
logP: 3.52Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

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

Aggregated from 4 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

1964-45-0

SMILES

CC1=CC2=C(C=C1)SC=C2C

InChIKey

UQJSHXYNNVEGMQ-UHFFFAOYSA-N

InChI

InChI=1S/C10H10S/c1-7-3-4-10-9(5-7)8(2)6-11-10/h3-6H,1-2H3

Weigh it out

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

Names and synonyms

1 names

Benzo[b]thiophene, 3,5-dimethyl-

Work with 3,5-Dimethylthianaphthene

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

5-Fluoro-3-methyl-benzo[b]thiophene17514-63-561 % similar 5-Chloro-3-methylbenzo[b]thiophene19404-18-361 % similar 3-Methylbenzothiophene1455-18-155 % similar 2,8-Dimethyldibenzothiophene1207-15-454 % similar 5-Methylbenzo[b]thiophene14315-14-144 % similar 3,6-Dimethylphenanthrene1576-67-643 % similar 1,2,4-Trimethylbenzene95-63-643 % similar 1,7-Dimethylnaphthalene575-37-142 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook