1. Names and Identifiers
- 1.1 Name
- octadecane-1-thiol
- 1.2 Synonyms
- 1-Octadecanethiol, antimony(3+) salt; 1-Octadecanethiol, antimony(3+) salt (3:1); Thioantimonic acid (H3SbS3), trioctadecyl ester;
- 1.3 CAS No.
- 17322-94-0
- 1.4 CID
- 17905
- 1.5 Molecular Formula
- C18H38S
- 1.6 Inchi
- InChI=1S/C18H38S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3
- 1.7 InChkey
- QJAOYSPHSNGHNC-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CCCCCCCCCCCCCCCCCCS
- 1.9 Isomers Smiles
- CCCCCCCCCCCCCCCCCCS
2. NMR Spectrum
3. Computed Properties
- Molecular Weight：286.55900g/mol
- Molecular Formula：C18H38S
- Compound Is Canonicalized：True
- XLogP3-AA：286.26942239
- Monoisotopic Mass：286.26942239
- Complexity：145
- Rotatable Bond Count：16
- Hydrogen Bond Donor Count：1
- Hydrogen Bond Acceptor Count：1
- Topological Polar Surface Area：1
- Heavy Atom Count：：19
- Defined Atom Stereocenter Count：0
- Undefined Atom Stereocenter Count：0
- Defined Bond Stereocenter Count：0
- Undefined Bond Stereocenter Count：0
- Isotope Atom Count：0
- Covalently-Bonded Unit Count：1
- CACTVS Substructure Key Fingerprint：AAADcfB4AABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAACACEQACCAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
4. Realated Product Infomation
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