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Molecule
2-[(Diphenylmethyl)Thio]Acetic Acid
CAS: 63547-22-8 · C15H14O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63547-22-8
- Molecular Formula
- C15H14O2S
- Molecular Mass
- 258.34 g/mol
Identifiers
CAS Registry Number
63547-22-8
SMILES
O=C(O)CSC(c1ccccc1)c1ccccc1
InChI Key
HTHFEDOFDBZPRX-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-[(Diphenylmethyl)Thio]Acetic Acid Systematic Name
- Acetic acid, 2-[(diphenylmethyl)thio]- Synonym
- Acetic acid, [(diphenylmethyl)thio]- Synonym
- 2-[(Diphenylmethyl)thio]acetic acid Synonym
- (Benzhydrylthio)acetic acid Synonym
- 2-(Benzhydrylthio)acetic acid Synonym
- (Benzhydrylsulfanyl)acetic acid Synonym
- 2-Benzhydrylsulfanylacetic acid Synonym
- 2-[(Diphenylmethyl)sulfanyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.34 g/mol | CAS Common Chemistry |
| 258.34200000000004 g/mol | RDKit | |
| 258.342 g/mol | RDKit | |
| 258.335 g/mol | chempirical lib | |
| 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 |
| 3.5938 | RDKit | |
| Molar Refractivity | 74.82080000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 258.071450688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
External Resources
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MW = 258.34 g/mol. Edit any field — others recompute live.
