Basic information
- CAS
381731-79-9- Standard SMILES
N#Cc1ccc(SCCC(=O)O)cc1- InChIKey
ZYXIZXCLCGQHNO-UHFFFAOYSA-N- Molecular formula
- C10H9NO2S
- Average molar mass
- 207.25 g/mol
- Monoisotopic mass
- 207.03539953
Names & identifiers
- Preferred name
- 3-[(4-Cyanophenyl)sulfanyl]propanoic acid
- IUPAC
- 3-(4-cyanophenyl)sulfanylpropanoic acid
- English name
- 3-[(4-cyanophenyl)sulfanyl]propanoic acid
- Molecular formula
- C10H9NO2S
- Molecular weight
- 207.24896
Names & synonyms
3-[(4-cyanophenyl)sulfanyl]propanoic acid381731-79-93-(4-cyanophenyl)sulfanylpropanoic acidPropanoic acid, 3-[(4-cyanophenyl)thio]-3-(4-cyanophenyl thio)propionic acidSCHEMBL3840252CHEMBL3454347DTXSID30627441ZYXIZXCLCGQHNO-UHFFFAOYSA-NGQA731793-(4-cyanophenylthio) propionic acidAKOS000217970
Show more names
RMA-121
3-[(4-cyanophenyl)sulfanyl]propanoicacidEN300-69067G21135Z331871152
Database identifiers
- CAS
381731-79-9- PubChem CID
- 22666602
- DTXSID
DTXSID30627441- ChEMBL
CHEMBL3454347
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 86.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 238
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers3 total
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
山东诚创蓝海医药科技有限公司0531-58897130 15508676053 · [email protected]
四川嘉瑛莱科技有限责任公司028-64159575 · [email protected]
Related reactions
2 records
Compound notes
Loading…