Xanthiol
Basic information
- CAS
14008-71-0- Standard SMILES
OCCCN1CCN(CCCC2c3ccccc3Sc3ccc(Cl)cc32)CC1- InChIKey
VQLAZPRVCPICCQ-UHFFFAOYSA-N- Molecular formula
- C23H29ClN2OS
- Average molar mass
- 417 g/mol
- Monoisotopic mass
- 416.1689124
Names & identifiers
- Preferred name
- Xanthiol
- IUPAC
- 3-[4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol
- English name
- Xanthiol
- Molecular formula
- C23H29ClN2OS
- Molecular weight
- 417.01
Names & synonyms
Xanthiol14008-71-0Xanthiol [INN]UNII-MDW4J03B3ZMDW4J03B3Zxantiol4-(3-(2-CHLORO-9H-THIOXANTHEN-9-YL)PROPYL)-1-PIPERAZINE-1-PROPANOLxanthiolumRefChem:1951163-[4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol3-{4-[3-(2-CHLORO-9H-THIOXANTHEN-9-YL)PROPYL]PIPERAZIN-1-YL}PROPAN-1-OLCHEMBL2110631
Show more names
1-Piperazinepropanol, 4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]-4-[3-(2-Chloro-9H-thioxanthen-9-yl)propyl]-1-piperazine-1-propanol
SCHEMBL29904769DTXSID30930700AKOS015856384Q27283940
Database identifiers
- CAS
14008-71-0、17162-32-2- PubChem CID
- 28361
- DTXSID
DTXSID30930700- ChEMBL
CHEMBL2110631- UNII
- MDW4J03B3Z
- Nikkaji
- J8.475A
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 52 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 474
Physicochemical properties
- Boiling point
- 557.3 · 557.3±50.0 °C(Predicted)
- Density
- 1.199 · 1.199±0.06 g/cm3(Predicted)
- pka
- 15.1 · 15.10±0.10(Predicted)
- FDA UNII
- 4 J03B3Z · MDW4J03B3Z
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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