3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid
Basic information
- CAS
89177-63-9- Standard SMILES
O=C(O)CN1C(=O)C(CS)CCCc2ccccc21- InChIKey
FPTWLWWJSWADQC-UHFFFAOYSA-N- Molecular formula
- C14H17NO3S
- Average molar mass
- 279.36 g/mol
- Monoisotopic mass
- 279.09291458
Overview
RN & structure given in first source; RN given refers to parent cpd
Names & identifiers
- Preferred name
- 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid
- IUPAC
- 2-[2-oxo-3-(sulfanylmethyl)-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid
- English name
- 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid
- Molecular weight
- 0
Names & synonyms
89177-63-93-Mmtob3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acidRefChem:92672CHEMBL354967DTXSID701008690BDBM50027841(3-Mercaptomethyl-2-oxo-3,4,5,6-tetrahydro-2H-benzo[b]azocin-1-yl)-acetic acid[2-oxo-3-(sulfanylmethyl)-3,4,5,6-tetrahydro-1-benzazocin-1(2H)-yl]acetic acid
Database identifiers
- CAS
89177-63-9- PubChem CID
- 145994
- DTXSID
DTXSID701008690- ChEMBL
CHEMBL354967
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 348
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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