3-[(4-Nitrophenyl)methylsulfanyl]propanoic acid
Basic information
- CAS
7597-44-6- Standard SMILES
O=C(O)CCSCc1ccc([N+](=O)[O-])cc1- InChIKey
TVPMRBXCJXXUNL-UHFFFAOYSA-N- Molecular formula
- C10H11NO4S
- Average molar mass
- 241.27 g/mol
- Monoisotopic mass
- 241.04087901
Names & identifiers
- Preferred name
- 3-[(4-Nitrophenyl)methylsulfanyl]propanoic acid
- IUPAC
- 3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
Names & synonyms
7597-44-6propanoic acid, 3-[[(4-nitrophenyl)methyl]thio]-3-[(4-nitrobenzyl)sulfanyl]propanoic acid3-[(4-nitrophenyl)methylsulfanyl]propanoic acidNSC56878Cambridge id 5618868DTXSID20288601NSC-56878STK806605AKOS0001894543-[(4-nitrobenzyl)thio]propanoic acid3-[(4-nitrophenyl)methylthio]propanoic acid
Show more names
ST50775805AB00090726-013-{[(4-nitrophenyl)methyl]sulfanyl}propanoic acidSR-01000214921SR-01000214921-1Z54663321
Database identifiers
- CAS
7597-44-6- PubChem CID
- 245181
- DTXSID
DTXSID20288601
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 246
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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