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2-[(Diphenylmethyl)Thio]Acetic Acid
CAS: 63547-22-8 | C15H14O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63547-22-8
Molecular Formula:
C15H14O2S
Molecular Mass:
258.34 g/mol
Names and Synonyms:
2-[(Diphenylmethyl)Thio]Acetic Acid
Acetic acid, 2-[(diphenylmethyl)thio]-
Acetic acid, [(diphenylmethyl)thio]-
2-[(Diphenylmethyl)thio]acetic acid
(Benzhydrylthio)acetic acid
2-(Benzhydrylthio)acetic acid
(Benzhydrylsulfanyl)acetic acid
2-Benzhydrylsulfanylacetic acid
2-[(Diphenylmethyl)sulfanyl]acetic acid
Identifiers:
SMILES:
O=C(O)CSC(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C15H14O2S/c16-14(17)11-18-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
Key Properties
Melting Point
127 °C
CAS Common Chemistry
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 |
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.34 g/mol | CAS Common Chemistry |
| 258.34200000000004 g/mol | RDKit | |
| 258.071450688 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CSC(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O2S/c16-14(17)11-18-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=HTHFEDOFDBZPRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127 °C | CAS Common Chemistry |
| Name | 2-[(Diphenylmethyl)thio]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.5938000000000025 | RDKit |
| Molar Refractivity | 74.82080000000003 | RDKit |
