Basic information
- CAS
57274-34-7- Standard SMILES
CC12CC3(C)SC(C)(S1)SC(C(=O)O)(S2)S3- InChIKey
JDXUYSWSRIUMIN-UHFFFAOYSA-N- Molecular formula
- C9H12O2S5
- Average molar mass
- 312.5 g/mol
Names & identifiers
- Preferred name
- 2,4,6,8,9-Pentathiatricyclo[3.3.1.1(3,7)]decane-1-carboxylic acid, 3,5,7-trimethyl-
- IUPAC
- 3,5,7-trimethyl-2,4,6,8,9-pentathiatricyclo[3.3.1.13,7]decane-1-carboxylic acid
- English name
- 3,5,7-Trimethyl-2,4,6,8,9-pentathiaadamantane-1-carboxylic acid
- Molecular formula
- C9H12O2S5
- Molecular weight
- 312.52
Names & synonyms
JDXUYSWSRIUMIN-UHFFFAOYSA-N2,4,6,8,9-Pentathiatricyclo[3.3.1.1(3,7)]decane-1-carboxylic acid, 3,5,7-trimethyl-DB-2619363,5,7-Trimethyl-2,4,6,8,9-pentathiaadamantane-1-carboxylic acid57274-34-72,4,6,8,9-Pentathiatricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3,5,7-trimethyl-
Database identifiers
- CAS
57274-34-7
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 164 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 366
Physicochemical properties
- Boiling point
- 440.5 · 440.5±45.0 °C(Predicted)
- Density
- 1.661 · 1.661±0.06 g/cm3(Predicted)
- pka
- 1.15 · 1.15±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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