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Benzeneethanethiol
CAS: 4410-99-5 | C8H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4410-99-5
Molecular Formula:
C8H10S
Molecular Weight:
138.23499999999999 g/mol
Names and Synonyms:
Benzeneethanethiol
Benzeneethanethiol
Ethanethiol, 2-phenyl-
Phenethyl mercaptan
2-Phenyl-1-ethanethiol
2-Phenylethyl mercaptan
β-Phenylethyl mercaptan
Phenethylthiol
2-Phenethylmercaptan
2-Phenylethanethiol
NSC 2616
1-Phenyl-2-mercaptoethane
2-Phenylethylthiol
Phenylethyl mercaptan
Identifiers:
SMILES:
SCCc1ccccc1
InChI:
InChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
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
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 | 1 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 |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 2.1589 | RDKit |
molecular_mass | 138.24 g/mol | Legacy Database |
density | 1.03 g/cm³ | Legacy Database |
cas-boiling-point | 105 °C @ Press: 23 Torr None | Legacy Database |
cas-canonical-smile | SCCC=1C=CC=CC1 None | Legacy Database |
cas-density | 1.032 g/cm3 @ Temp: 18 °C None | Legacy Database |
cas-inchi | InChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 None | Legacy Database |
cas-inchi-key | InChIKey=ZMRFRBHYXOQLDK-UHFFFAOYSA-N None | Legacy Database |
cas-name | Benzeneethanethiol None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 43.99900000000003 | RDKit |