Basic information
- CAS
23255-41-6- Standard SMILES
CC(=O)CC(=O)SCCNC(C)=O- InChIKey
JFTGQZKJAXFLDQ-UHFFFAOYSA-N- Molecular formula
- C8H13NO3S
- Average molar mass
- 203.26 g/mol
- Monoisotopic mass
- 203.06161445
Names & identifiers
- Preferred name
- S-[2-(acetylamino)ethyl] 3-oxobutanethioate
- IUPAC
- S-(2-acetamidoethyl) 3-oxobutanethioate
- English name
- S-[2-(acetylamino)ethyl] 3-oxobutanethioate
- Molecular formula
- C8H13NO3S
- Molecular weight
- 203.26
Names & synonyms
23255-41-6S-[2-(acetylamino)ethyl] 3-oxobutanethioateEINECS 245-526-3S-(2-(Acetylamino)ethyl) 3-oxobutanethioateRefChem:180498245-526-3s-(2-acetamidoethyl) 3-oxobutanethioateAcetoacetyl-S-N-acetyl cysteamineS-Acetacetyl-N-acetylcysteaminSCHEMBL16260799DTXSID20945944JFTGQZKJAXFLDQ-UHFFFAOYSA-N
Show more names
3-Oxobutanethioic acid S-[2-(acetylamino)ethyl] esterButanethioic acid,3-oxo-, S-[2-(acetylamino)ethyl] ester
MFCD00057691NSC811030NSC-811030NS00050380S-[2-(Acetylamino)Ethyl]3-OxobutanethioateE726563-Oxo-butanethioic acid S-[2-(acetylamino)ethyl]esterN-{2-[(3-Oxobutanoyl)sulfanyl]ethyl}ethanimidic acid
Database identifiers
- CAS
23255-41-6- PubChem CID
- 90044
- DTXSID
DTXSID20945944- EC Number
- 245-526-3
- Nikkaji
- J318.436F
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 88.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- Melting point
- 57 · 57-60 °C(Solv: ethanol (64-17-5); ethyl ether (60-29-7); pentane (109-66-0))
- Boiling point
- 394.3 · 394.3±27.0 °C(Predicted)
- Density
- 1.163 · 1.163±0.06 g/cm3(Predicted)
- pka
- 8.71 · 8.71±0.46(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers5 total
江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]
南京沛微生物科技有限公司025-57027729 15850702895 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
河南奥创化工有限公司+86-0371-63689365 +8618638391208 · [email protected]
兰州金诚楷摩医药科技有限公司13361936468 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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