S-tert-butyl 12-hydroxyoctadecanethioate

C22H44O2S — CID 545752

IUPACS-tert-butyl 12-hydroxyoctadecanethioate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)SC(C)(C)C
InChIInChI=1S/C22H44O2S/c1-5-6-7-14-17-20(23)18-15-12-10-8-9-11-13-16-19-21(24)25-22(2,3)4/h20,23H,5-19H2,1-4H3
InChIKeyLUSFYXNXJWEXLR-UHFFFAOYSA-N
MW372.66 g/mol
LogP7.28
Rot. Bonds16

About S-tert-butyl 12-hydroxyoctadecanethioate

S-tert-butyl 12-hydroxyoctadecanethioate (PubChem CID 545752) has the molecular formula C22H44O2S and a molecular weight of 372.66 g/mol. Its IUPAC name is S-tert-butyl 12-hydroxyoctadecanethioate.

Molecular Properties

Compound NameS-tert-butyl 12-hydroxyoctadecanethioate
PubChem CID545752
Molecular FormulaC22H44O2S
Molecular Weight372.66 g/mol
Exact Mass372.31
IUPAC NameS-tert-butyl 12-hydroxyoctadecanethioate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)SC(C)(C)C
InChIInChI=1S/C22H44O2S/c1-5-6-7-14-17-20(23)18-15-12-10-8-9-11-13-16-19-21(24)25-22(2,3)4/h20,23H,5-19H2,1-4H3
InChIKeyLUSFYXNXJWEXLR-UHFFFAOYSA-N
XLogP7.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.66
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 12-hydroxyoctadecanethioate?
The IUPAC name of S-tert-butyl 12-hydroxyoctadecanethioate (CID 545752) is S-tert-butyl 12-hydroxyoctadecanethioate.
What is the SMILES notation for S-tert-butyl 12-hydroxyoctadecanethioate?
The canonical SMILES for S-tert-butyl 12-hydroxyoctadecanethioate is CCCCCCC(O)CCCCCCCCCCC(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl 12-hydroxyoctadecanethioate?
The InChIKey is LUSFYXNXJWEXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2S/c1-5-6-7-14-17-20(23)18-15-12-10-8-9-11-13-16-19-21(24)25-22(2,3)4/h20,23H,5-19H2,1-4H3.
What are the key properties of S-tert-butyl 12-hydroxyoctadecanethioate?
S-tert-butyl 12-hydroxyoctadecanethioate has a molecular weight of 372.66 g/mol, XLogP of 7.28, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 12-hydroxyoctadecanethioate is sourced from PubChem (CID 545752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).