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Molecule
1-[(Phenylmethyl)Thio]-2-Propanone
CAS: 10230-69-0 · C10H12OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10230-69-0
- Molecular Formula
- C10H12OS
- Molecular Mass
- 180.27 g/mol
Identifiers
CAS Registry Number
10230-69-0
SMILES
CC(=O)CSCc1ccccc1
InChI Key
OIEDQMIEPJIRFT-UHFFFAOYSA-N
InChI
InChI=1S/C10H12OS/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
Names and Synonyms
- 1-[(Phenylmethyl)Thio]-2-Propanone Synonym
- 2-Propanone, 1-[(phenylmethyl)thio]- Synonym
- 2-Propanone, (benzylthio)- Synonym
- 2-Propanone, 1-(benzylthio)- Synonym
- 1-[(Phenylmethyl)thio]-2-propanone Synonym
- Benzylthio-2-propanone Synonym
- 1-(Benzylthio)-2-propanone Synonym
- (Benzylthio)acetone Synonym
- 1-(Benzylthio)acetone Synonym
- 1-Benzylsulfanylpropan-2-one Synonym
- 1-(Benzylsulfanyl)propan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.27 g/mol | CAS Common Chemistry |
| 180.27200000000002 g/mol | RDKit | |
| 180.272 g/mol | RDKit | |
| 180.265 g/mol | chempirical lib | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0820 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 155 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CSCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12OS/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OIEDQMIEPJIRFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53-54 °C | CAS Common Chemistry |
| Name | 1-[(Phenylmethyl)thio]-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.508800000000001 | RDKit |
| 2.5088 | RDKit | |
| Molar Refractivity | 53.28500000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 180.060886004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 180.27 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
