Basic information
- CAS
38914-40-8- Standard SMILES
CC[C@H](CNC(C)COS(=O)(O)=S)C1CCCC(C)C1- InChIKey
JYBPEUDXJCXUHT-WCFLAILDSA-N- Molecular formula
- C14H29NO3S2
- Average molar mass
- 323.5 g/mol
- Monoisotopic mass
- 323.15888613
Names & identifiers
- Preferred name
- Propanethiol, 2-((2-(3-methylcyclohexyl)butyl)amino)-, hydrogen sulfate (ester)
- IUPAC
- (2S)-N-(1-hydroxysulfonothioyloxypropan-2-yl)-2-(3-methylcyclohexyl)butan-1-amine
- English name
- 2-((2-(3-Methylcyclohexyl)butyl)amino)propanethiol, hydrogen sulfate ( ester)
- Molecular formula
- C14H29NO3S2
- Molecular weight
- 323.52
Names & synonyms
BRN 298396938914-40-82-((2-(3-Methylcyclohexyl)butyl)amino)propanethiol, hydrogen sulfate (ester)Propanethiol, 2-((2-(3-methylcyclohexyl)butyl)amino)-, hydrogen sulfate (ester)RefChem:374559o-(2-{[(2s)-2-(3-methylcyclohexyl)butyl]amino}propyl) hydrogen sulfurothioateDTXSID50959690O-(2-{[2-(3-Methylcyclohexyl)butyl]amino}propyl) hydrogen sulfurothioateThiosulfuric acid S-[2-[[2-(3-methylcyclohexyl)butyl]amino]propyl] ester2-((2-(3-Methylcyclohexyl)butyl)amino)propanethiol, hydrogen sulfate ( ester)
Database identifiers
- CAS
38914-40-8- PubChem CID
- 217427
- DTXSID
DTXSID50959690
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 99 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 383
Physicochemical properties
- Density
- 1.13 · 1.130±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -4.337 · -4.337±0.30(predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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