1-OCTADECANE-D37-THIOL

: Iupac Name：1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontadeuteriooctadecane-1-thiol; CAS No.: 668433-57-6; Molecular Weight：323.788; Modify Date.: 2024-02-02 13:53

1. Names and Identifiers

: 1.1 Name; 1-OCTADECANE-D37-THIOL; 1.2 Synonyms; (2H37)Octadecane-1-thiol 1-(2H37)Octadecanethiol Octadecyl Mercaptan SCHEMBL1465102 SH18 &&Deutero-D37 Stearyl mercaptan

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/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15D2,16D2,17D2,18D2

1.9 Isomers Smiles: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])S

2. Properties

3. Computational chemical data

Molecular Weight: 323.788g/mol
Molecular Formula: C₁₈H₃₈S
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 323.50166199
Monoisotopic Mass: 323.50166199
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: 37
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB4AABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAACACEQACCAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==