octadecane-1-thiol
- CAS No.: 17322-94-0
- Molecular Weight：286.55900
- Modify Date.: 2022-11-09 02:04
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 (isomer)
- 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 InChIkey
- QJAOYSPHSNGHNC-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CCCCCCCCCCCCCCCCCCS
- 1.9 Isomers Smiles
- CCCCCCCCCCCCCCCCCCS
2. Properties
- 2.1 Precise Quality
- 286.26900
- 2.1 PSA
- 38.80000
- 2.1 logP
- 7.17770
4. Computational chemical data
- Molecular Weight: 286.55900g/mol
- Molecular Formula: C18H38S
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 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==
6. Realated Product Infomation
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