cis-3-(4-Thiomethylbenzoyl)cyclopentane-1-carboxylic acid
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Basic information
- CAS
1134746-28-3- Standard SMILES
CSc1ccc(C(=O)[C@H]2CC[C@@H](C(=O)O)C2)cc1- InChIKey
OFALQDVCUWZQIP-WDEREUQCSA-N- Molecular formula
- C14H16O3S
- Average molar mass
- 264.34 g/mol
Names & identifiers
- Preferred name
- cis-3-(4-Thiomethylbenzoyl)cyclopentane-1-carboxylic acid
- IUPAC
- cis-(1R,3S)-3-(4-methylsulfanylbenzoyl)cyclopentane-1-carboxylic acid
- English name
- cis-3-(4-Thiomethylbenzoyl)cyclopentane-1-carboxylic acid
- Molecular formula
- C14H16O3S
- Molecular weight
- 264.34
Names & synonyms
1134746-28-3cis-3-(4-thiomethylbenzoyl)cyclopentane-1-carboxylic acidMFCD01311184(1R,3S)-3-(4-methylsulfanylbenzoyl)cyclopentane-1-carboxylic acid(1R,3S)-3-[4-(METHYLSULFANYL)BENZOYL]CYCLOPENTANE-1-CARBOXYLIC ACIDAKOS016017634(1R,3S)-3-(4-methylsulfanylbenzoyl)cyclopentanecarboxylic acid(1R,3S)-3-(4-(Methylthio)benzoyl)cyclopentane-1-carboxylic acidCyclopentanecarboxylic acid, 3-[4-(methylthio)benzoyl]-, (1R,3S)-
Database identifiers
- CAS
1134746-28-3
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 79.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 321
Physicochemical properties
- Boiling point
- 470.4 · 470.4±40.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 4.48 · 4.48±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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