1,2:4,5-Dianhydro-3-deoxy-1-[8-(morpholin-4-yl)-8-oxooctyl]-5-pentyl-1,4-dithiopentitol
Basic information
- CAS
49542-65-6- Standard SMILES
CCCCCC1SC1CC1SC1CCCCCCCC(=O)N1CCOCC1- InChIKey
XASAXHBXUKWYIN-UHFFFAOYSA-N- Molecular formula
- C22H39NO2S2
- Average molar mass
- 413.7 g/mol
- Monoisotopic mass
- 413.24222183
Names & identifiers
- Preferred name
- 1,2:4,5-Dianhydro-3-deoxy-1-[8-(morpholin-4-yl)-8-oxooctyl]-5-pentyl-1,4-dithiopentitol
- IUPAC
- 1-morpholin-4-yl-8-[3-[(3-pentylthiiran-2-yl)methyl]thiiran-2-yl]octan-1-one
Names & synonyms
49542-65-61,2:4,5-dianhydro-3-deoxy-1-[8-(morpholin-4-yl)-8-oxooctyl]-5-pentyl-1,4-dithiopentitolNSC154813DTXSID20964251NSC-154813
Database identifiers
- CAS
49542-65-6- PubChem CID
- 290677
- DTXSID
DTXSID20964251
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 80.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 14
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 442
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Related reactions
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Compound notes
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