Basic information
- CAS
21209-04-1- Standard SMILES
CC1CCC[C@@H](CCCCNCCOS(=O)(O)=S)C1- InChIKey
YJYNLBSUQBRMED-ZGTCLIOFSA-N- Molecular formula
- C13H27NO3S2
- Average molar mass
- 309.5 g/mol
- Monoisotopic mass
- 309.14323572
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-(3-methylcyclohexyl)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- N-(2-hydroxysulfonothioyloxyethyl)-4-[(1S)-3-methylcyclohexyl]butan-1-amine
- English name
- 2-[4-(3-Methylcyclohexyl)butyl]aminoethanethiol sulfate
- Molecular formula
- C13H27NO3S2
- Molecular weight
- 309.49
Names & synonyms
BRN 2981974S-2-((4-(3-Methylcyclohexyl)butyl)amino)ethyl thiosulfate21209-04-12-((4-(3-Methylcyclohexyl)butyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(4-(3-methylcyclohexyl)butyl)amino-, hydrogen sulfate (ester)RefChem:340416o-[2-({4-[(1s)-3-methylcyclohexyl]butyl}amino)ethyl] hydrogen sulfurothioateDTXSID90943558O-(2-{[4-(3-Methylcyclohexyl)butyl]amino}ethyl) hydrogen sulfurothioate2-[4-(3-Methylcyclohexyl)butyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[4-(3-methylcyclohexyl)butyl]amino]ethyl] ester
Database identifiers
- CAS
21209-04-1- PubChem CID
- 210280
- DTXSID
DTXSID90943558
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 99 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 343
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…