4-((1-Methylethyl)thio)-alpha-(1-(octylamino)ethyl)benzenemethanol
Basic information
- CAS
54063-56-8- Standard SMILES
CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1- InChIKey
BFCDFTHTSVTWOG-UHFFFAOYSA-N- Molecular formula
- C20H35NOS
- Average molar mass
- 337.6 g/mol
- Monoisotopic mass
- 337.24393591
Overview
Suloctidil is an aryl sulfide that is benzene substituted by 1-hydroxy-2-(octylamino)propyl and propan-2-ylsulfanediyl groups at positions 1 and 4, respectively. It is an amino alcohol, a member of benzenes, a secondary alcohol, an aryl sulfide and a secondary amino compound.
Names & identifiers
- Preferred name
- 4-((1-Methylethyl)thio)-alpha-(1-(octylamino)ethyl)benzenemethanol
- IUPAC
- 2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol
Names & synonyms
54063-56-84-((1-Methylethyl)thio)-alpha-(1-(octylamino)ethyl)benzenemethanol4-[(1-Methylethyl)thio]-alpha-[1-(octylamino)ethyl]benzenemethanolRefChem:10696241-(4-Isopropylthiophenyl)-2-n-octylaminopropanolSuloctidil [USAN:INN:BAN]2-(octylamino)-1-[4-(propan-2-ylthio)phenyl]-1-propanolBenzenemethanol, 4-[(1-methylethyl)thio]-a-[1-(octylamino)ethyl]-sulcotidil2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-olNCGC00018301-02Prestwick_915
Show more names
EINECS 258-957-7Spectrum_001145Prestwick0_000421Prestwick1_000421Prestwick2_000421Spectrum2_001427Spectrum3_000927Spectrum4_001026
Database identifiers
- CAS
54063-56-8- PubChem CID
- 5354
- DTXSID
DTXSID701017974- ChEMBL
CHEMBL404849- ChEBI
CHEBI:91639- EC Number
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 12
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 277
Experimental & physicochemical properties
Collision Cross Section
197.3 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
195.88 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
sulcotidil
DILI Positive
Oral
DOI:10.1016/j.drudis.2019.09.022
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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