Basic information
- CAS
46053-57-0- Standard SMILES
NCCSC(=O)c1ccccc1- InChIKey
RXAXEXYDIIGAFS-UHFFFAOYSA-N- Molecular formula
- C9H11NOS
- Average molar mass
- 181.26 g/mol
- Monoisotopic mass
- 181.05613515
Names & identifiers
- Preferred name
- S-Benzoylcysteamine
- IUPAC
- S-(2-aminoethyl) benzenecarbothioate
- English name
- AURORA KA-7512
- Molecular formula
- C9H11NOS
- Molecular weight
- 181.25
Names & synonyms
S-BENZOYLCYSTEAMINE46053-57-0RefChem:884204654-942-8S-(2-Aminoethyl) benzothioateS-BENZOYL CYSTEAMINE HClSCHEMBL6549496AKOS006274421AURORA KA-7512Benzenecarbothioic acid, S-(2-aminoethyl) ester
Database identifiers
- CAS
46053-57-0- PubChem CID
- 28641
- EC Number
- 654-942-8
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 68.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 143
Physicochemical properties
- Boiling point
- 282.3 · 282.3±32.0 °C(Predicted)
- Density
- 1.168 · 1.168±0.06 g/cm3(Predicted)
- pka
- 8.2 · 8.20±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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