Basic information
- CAS
1007-54-1- Standard SMILES
NCCSCc1ccccc1- InChIKey
PNCWHIAZZSDHPU-UHFFFAOYSA-N- Molecular formula
- C9H13NS
- Average molar mass
- 167.27 g/mol
- Monoisotopic mass
- 167.07687042
Names & identifiers
- Preferred name
- 2-(Benzylsulfanyl)ethan-1-amine
- IUPAC
- 2-benzylsulfanylethanamine
Names & synonyms
2-(benzylsulfanyl)ethan-1-amineDTXSID50905677RefChem:459806DTXCID40866501818-414-22-(benzylthio)ethanamine1007-54-12-benzylsulfanylethanamine2-(benzylsulfanyl)ethanamine2-(benzylthio)ethylamine2-(Benzylthio)ethan-1-amineMFCD00981957
Show more names
S-benzylcysteamineNSC393232-benzylthioethylamine2-benzylthio ethylamine2-benzylsulfanyl-ethylamineSCHEMBL68470SCHEMBL6168609SCHEMBL8971893
Database identifiers
- CAS
1007-54-1- PubChem CID
- 31198
- DTXSID
DTXSID50905677- EC Number
- 818-414-2
- Nikkaji
- J238.835I
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 51.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 89.6
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Related reactions
13 records
Compound notes
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