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Benzyl Methyl Sulfide
CAS: 766-92-7 | C8H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
766-92-7
Molecular Formula:
C8H10S
Molecular Weight:
138.23499999999999 g/mol
Names and Synonyms:
Benzyl Methyl Sulfide
Benzene, [(methylthio)methyl]-
Sulfide, benzyl methyl
[(Methylthio)methyl]benzene
Methyl benzyl sulfide
Benzyl methyl sulfide
1-Phenyl-2-thiapropane
NSC 75125
Benzyl methyl thioether
[(Methylsulfanyl)methyl]benzene
Identifiers:
SMILES:
CSCc1ccccc1
InChI:
InChI=1S/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
Shift (ppm) | Multiplicity | Integration | Assignment |
---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 138.23 g/mol | Legacy Database |
density | 1.03 g/cm³ | Legacy Database |
cas-boiling-point | 210 °C None | Legacy Database |
cas-canonical-smile | S(C)CC=1C=CC=CC1 None | Legacy Database |
cas-density | 1.0274 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=OFQPKKGMNWASPN-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | -30 °C None | Legacy Database |
cas-name | Benzyl methyl sulfide None | Legacy Database |
LogP | 2.5496000000000008 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 138.23499999999999 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 138.05032132 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 9 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 2 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 43.66100000000003 | RDKit |