2-Methylmercaptonaphthalene

C11H10SCAS 7433-79-6174.26 g/mol

Open in Covalent MOL file
S
Sulfide

Properties

Molecular formula
C11H10S
Molar mass
174.26 g/mol
Exact mass
174.0503 Da
logP
3.56Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

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

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Identifiers

CAS number
7433-79-6
SMILES
CSC1=CC2=CC=CC=C2C=C1
InChIKey
SSKUUDUKJMIOKQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H10S/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.84 (dd, J = 8.3, 1.3 Hz, 1H), 7.84 (dd, J = 8.3, 1.3 Hz, 1H), 7.76 (d, J = 1.3 Hz, 1H), 7.74 (d, J = 8.3 Hz, 1H), 7.47 (m, J = 8.3, 6.8, 1.3 Hz, 1H), 7.47 (m, J = 8.3, 6.8, 1.3 Hz, 1H), 7.39 (dd, J = 8.3, 1.3 Hz, 1H), 2.48 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 136.1, 134.0, 130.0, 128.4, 128.0, 128.0, 126.2, 125.9, 125.9, 124.1, 8.3.
[M + H]+
[M + H]+ Calcd for C11H11S 175.0576
[M + Na]+
[M + Na]+ Calcd for C11H10NaS 197.0395
[M − H]−
[M − H]− Calcd for C11H9S 173.0430
Elemental analysis
Anal. Calcd for C11H10S: C, 75.82; H, 5.78; S, 18.40.

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Names and synonyms

1 name
  • 2-(Methylthio)naphthalene

Work with 2-Methylmercaptonaphthalene

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

Thioanisole100-68-550 % similar 1-Chloro-3-(methylthio)benzene4867-37-245 % similar 1-Fluoro-3-(methylthio)benzene658-28-645 % similar 2-Methylnaphthalene91-57-644 % similar 2,2'-Binaphthalene612-78-244 % similar 3-(Methylthio)benzeneboronic acid128312-11-844 % similar 3-Iodothioanisole130416-73-843 % similar 3-(Methylthio)benzenamine1783-81-943 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

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