Ethanethioic acid, S-(2-(acetylamino)ethyl) ester
Basic information
- CAS
1420-88-8- Standard SMILES
CC(=O)NCCSC(C)=O- InChIKey
UZLRPNHVKXCOHS-UHFFFAOYSA-N- Molecular formula
- C6H11NO2S
- Average molar mass
- 161.22 g/mol
- Monoisotopic mass
- 161.05104977
Names & identifiers
- Preferred name
- Ethanethioic acid, S-(2-(acetylamino)ethyl) ester
- IUPAC
- S-(2-acetamidoethyl) ethanethioate
- English name
- N,S-Diacetylcysteamine
- Molecular formula
- C6H11NO2S
- Molecular weight
- 161.22
Names & synonyms
N,S-Diacetylcysteamine1420-88-8ACETIC ACID, THIO-, S-ESTER with N-(2-MERCAPTOETHYL)ACETAMIDEEthanethioic acid, S-[2-(acetylamino)ethyl] ester243854U11MDTXSID40161922Ethanethioic acid, S-(2-(acetylamino)ethyl) esterRefChem:161352DTXCID7084413215-821-1S-(2-acetamidoethyl) ethanethioateThioacetic acid S-2-acetamidoethyl ester
Show more names
1-DIACETYLCYSTEAMINEN-ACETYL-S-ACETYLCYSTEAMINEN,S-diacetyl-B-mercaptoethylaminen,s-diacetyl-β-mercaptoethylamine
N,S-Diacetyl-2-mercaptoethylamineS-Acetyl-N-acetylcysteamineS-(2-(Acetylamino)ethyl) ethanethioateN-(2-acetylthioethyl)acetamideS-(2-Acetamidoethyl) thiolacetateEINECS 215-821-12-Acetaminoethyl-thioacetateBRN 1762551
Database identifiers
- CAS
1420-88-8- PubChem CID
- 14997
- DTXSID
DTXSID40161922- UNII
- 243854U11M
- EC Number
- 215-821-1
- Nikkaji
- J113.043I
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 71.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Melting point
- 29 · 29-31 °C(lit.)
- Boiling point
- 181 · 181-182 °C15 mm Hg(lit.)
- Density
- 1.14 · 1.140 (estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 20 °C · −20°C
- form
- solid
- pka
- 15.61 · 15.61±0.46(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 243854 U11M · 243854U11M
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- RTECS
- 6865000 · AJ6865000
- F
- 3 · 3-9-21
- Toxicity
- 50 · mouse,LD50,intraperitoneal,600mg/kg (600mg/kg),Radiation Research. Vol. 7, Pg. 13, 1957.
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- F
- 3-9-21
- wgk
- 3
- rtecs
- AJ6865000
- Toxicity
- mouse,LD50,intraperitoneal,600mg/kg (600mg/kg),Radiation Research. Vol. 7, Pg. 13, 1957.
- safety_code
- 22-24/25
Chemistry & industry
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Compound notes
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