2-{[2-(Cyclohexylamino)-2-oxoethyl]thio}benzoic acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
385382-80-9- Standard SMILES
O=C(CSc1ccccc1C(=O)O)NC1CCCCC1- InChIKey
RBEKVRXCSVGTIQ-UHFFFAOYSA-N- Molecular formula
- C15H19NO3S
- Average molar mass
- 293.4 g/mol
- Monoisotopic mass
- 293.10856464
Names & identifiers
- Preferred name
- 2-{[2-(Cyclohexylamino)-2-oxoethyl]thio}benzoic acid
- IUPAC
- 2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylbenzoic acid
- English name
- 2-{[2-(Cyclohexylamino)-2-oxoethyl]sulphanyl}benzoic acid
- Molecular formula
- C15H19NO3S
- Molecular weight
- 293.38
Names & synonyms
385382-80-92-{[2-(Cyclohexylamino)-2-oxoethyl]thio}benzoic acid2-((2-(Cyclohexylamino)-2-oxoethyl)thio)benzoic acid2-([2-(Cyclohexylamino)-2-oxoethyl]thio)benzoic acidMFCD029374912-{[(cyclohexylcarbamoyl)methyl]sulfanyl}benzoic acid2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylbenzoic acid2-{[2-(cyclohexylamino)-2-oxoethyl]sulfanyl}benzoic acidbenzoic acid, 2-[[2-(cyclohexylamino)-2-oxoethyl]thio]-2-[[2-(CYCLOHEXYLAMINO)-2-OXOETHYL]THIO]BENZOIC ACID2-[(N-cyclohexylcarbamoyl)methylthio]benzoic acid2-Cyclohexylcarbamoylmethylsulfanylbenzoic acid
Show more names
2-{[2-(Cyclohexylamino)-2-oxoethyl]sulphanyl}benzoic acid
Cambridge id 7114348Oprea1_687959RBEKVRXCSVGTIQ-UHFFFAOYSA-NALBB-023104SBB001487STK663436AKOS000210217LS-07212
Database identifiers
- CAS
385382-80-9- PubChem CID
- 726046
Properties
Computed structural propertiesFilling in
- XLogP
- 3.1
- Topological polar surface area
- 91.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 342
Physicochemical properties
- Boiling point
- 521.6 · 521.6±43.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 3.45 · 3.45±0.36(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…