Basic information
- CAS
22133-40-0- Standard SMILES
CCCSc1ccc(N)cc1- InChIKey
PZHFERQADHACDR-UHFFFAOYSA-N- Molecular formula
- C9H13NS
- Average molar mass
- 167.27 g/mol
- Monoisotopic mass
- 167.07687042
Names & identifiers
- Preferred name
- 4-(Propylthio)aniline
- IUPAC
- 4-propylsulfanylaniline
- English name
- CHEMBRDG-BB 9071293
- Molecular formula
- C9H13NS
- Molecular weight
- 167.27
Names & synonyms
4-(PROPYLTHIO)ANILINE22133-40-04-propylsulfanylaniline4-(propylsulfanyl)aniline4-n-propylthioanilineSCHEMBL8809913DTXSID40404225PZHFERQADHACDR-UHFFFAOYSA-NMFCD08691943STK376563AKOS000220260CHEMBRDG-BB 9071293
Show more names
UKRORGSYN-BB BBV-1133214-(propylthio)aniline 1HClBenzenamine, 4-(propylthio)-4-(propylthio)aniline(SALTDATA: HCl)
Database identifiers
- CAS
22133-40-0- PubChem CID
- 4555997
- DTXSID
DTXSID40404225
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 51.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 97.7
Physicochemical properties
- Boiling point
- 120 · 120-122 °C(Press: 0.09 Torr)
- Density
- 1.06 · 1.06±0.1 g/cm3(Predicted)
- pka
- 4.47 · 4.47±0.10(Predicted)
Chemistry & industry
Suppliers2 total
上海相辉医药科技有限公司[email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
2 records
Compound notes
Loading…