Basic information
- CAS
96009-58-4- Standard SMILES
CCSC(=O)NCCC(C)c1ccccc1- InChIKey
LGTYIYFDKRSKJO-UHFFFAOYSA-N- Molecular formula
- C13H19NOS
- Average molar mass
- 237.36 g/mol
- Monoisotopic mass
- 237.1187354
Names & identifiers
- Preferred name
- Carbamothioic acid, (3-phenylbutyl)-, S-ethyl ester
- IUPAC
- S-ethyl N-(3-phenylbutyl)carbamothioate
Names & synonyms
96009-58-4Carbamothioic acid, (3-phenylbutyl)-, S-ethyl esterDTXSID90914687S-Ethyl hydrogen (3-phenylbutyl)carbonimidothioate
Database identifiers
- CAS
96009-58-4- PubChem CID
- 180664
- DTXSID
DTXSID90914687
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 202
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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