Basic information
- CAS
6948-47-6- Standard SMILES
CC1(C)SCC(COC(=O)c2ccccc2)S1- InChIKey
YZMRYESHWIYJDP-UHFFFAOYSA-N- Molecular formula
- C13H16O2S2
- Average molar mass
- 268.4 g/mol
- Monoisotopic mass
- 268.0591721
Overview
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Names & identifiers
- Preferred name
- (2,2-Dimethyl-1,3-dithiolan-4-yl)methyl benzoate
- IUPAC
- (2,2-dimethyl-1,3-dithiolan-4-yl)methyl benzoate
Names & synonyms
(2,2-Dimethyl-1,3-dithiolan-4-yl)methyl benzoate6948-47-6NSC55776NSC 55776NCIOpen2_002194NSC-55776
Database identifiers
- CAS
6948-47-6- PubChem CID
- 244682
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 76.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 273
Related reactions
0 records
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Compound notes
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