Basic information
- CAS
38914-79-3- Standard SMILES
CC[C@@H](Cc1ccc(OC)cc1)NCCOS(=O)(O)=S- InChIKey
VIPWJDISTQDBED-LBPRGKRZSA-N- Molecular formula
- C13H21NO4S2
- Average molar mass
- 319.4 g/mol
- Monoisotopic mass
- 319.09120015
Names & identifiers
- Preferred name
- Ethanethiol, 2-(1-(p-methoxybenzyl)propyl)amino-, hydrogen thiosulfate
- IUPAC
- (2S)-N-(2-hydroxysulfonothioyloxyethyl)-1-(4-methoxyphenyl)butan-2-amine
- English name
- (2S)-N-(2-hydroxysulfonothioyloxyethyl)-1-(4-methoxyphenyl)butan-2-ami ne
- Molecular formula
- C13H21NO4S2
- Molecular weight
- 319.44
Names & synonyms
BRN 299293838914-79-3S-2-((1-(p-Methoxybenzyl)propyl)amino)ethyl hydrogen thiosulfateEthanethiol, 2-(1-(p-methoxybenzyl)propyl)amino-, hydrogen thiosulfateRefChem:340323o-(2-{[(2s)-1-(4-methoxyphenyl)butan-2-yl]amino}ethyl) hydrogen sulfurothioateDTXSID30959698O-(2-{[1-(4-Methoxyphenyl)butan-2-yl]amino}ethyl) hydrogen sulfurothioate(2S)-N-(2-hydroxysulfonothioyloxyethyl)-1-(4-methoxyphenyl)butan-2-ami neThiosulfuric acid hydrogen S-[2-[[1-(4-methoxybenzyl)propyl]amino]ethyl] esterThiosulfuric acid (H2S2O3), S-[2-[[1-[(4-methoxyphenyl)methyl]propyl]amino]ethyl] ester
Database identifiers
- CAS
38914-79-3- PubChem CID
- 217440
- DTXSID
DTXSID30959698
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 363
Physicochemical properties
- Density
- 1.257 · 1.257±0.06 g/cm3(Predicted)
- pka
- -4.41 · -4.41±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
Loading…