Basic information
- CAS
10489-23-3- Standard SMILES
CCCCCCCCSC(=O)c1ccccc1- InChIKey
RBWOKKSOBWYZQH-UHFFFAOYSA-N- Molecular formula
- C15H22OS
- Average molar mass
- 250.4 g/mol
- Monoisotopic mass
- 250.13913649
Overview
Tioctilate is a small molecule drug. Tioctilate has a monoisotopic molecular weight of 250.14 Da.
Names & identifiers
- Preferred name
- S-Octyl benzenecarbothioate
- IUPAC
- S-octyl benzenecarbothioate
- English name
- tioctilate
- Molecular formula
- C15H22OS
- Molecular weight
- 250.4
Names & synonyms
TioctilateS-octyl benzenecarbothioate10489-23-3TioctilatoTioctilatum7JEE2JF5OBoctyl thiobenzoateDTXSID30146804RefChem:931115DTXCID1069295234-012-4Tioctilate [INN]
Show more names
Thiobenzoic acid S-octyl esterBenzenecarbothioic acid, S-octyl ester
Tioctilatum [INN-Latin]S-Octyl thiobenzoatUNII-7JEE2JF5OBTioctilato [INN-Spanish]EINECS 234-012-4S-Octyl thiobenzoateSCHEMBL2109522CHEMBL2105386
Database identifiers
- CAS
10489-23-3- PubChem CID
- 65602
- DTXSID
DTXSID30146804- ChEMBL
CHEMBL2105386- UNII
- 7JEE2JF5OB
- EC Number
- 234-012-4
- Nikkaji
- J10.450G
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 197
Physicochemical properties
- Boiling point
- 125 · 125-130 °C(Press: 0.1 Torr)
- Density
- 0.999 · 0.999±0.06 g/cm3(Predicted)
- FDA UNII
- 7 JEE2JF5OB · 7JEE2JF5OB
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers1 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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