S-(2-hydroxybutyl) octanethioate

C12H24O2S — CID 22965530

IUPACS-(2-hydroxybutyl) octanethioate
SMILESCCCCCCCC(=O)SCC(O)CC
InChIInChI=1S/C12H24O2S/c1-3-5-6-7-8-9-12(14)15-10-11(13)4-2/h11,13H,3-10H2,1-2H3
InChIKeyAANPPUNLCOXYQQ-UHFFFAOYSA-N
MW232.39 g/mol
LogP3.38
Rot. Bonds9

About S-(2-hydroxybutyl) octanethioate

S-(2-hydroxybutyl) octanethioate (PubChem CID 22965530) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is S-(2-hydroxybutyl) octanethioate.

Molecular Properties

Compound NameS-(2-hydroxybutyl) octanethioate
PubChem CID22965530
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC NameS-(2-hydroxybutyl) octanethioate
SMILESCCCCCCCC(=O)SCC(O)CC
InChIInChI=1S/C12H24O2S/c1-3-5-6-7-8-9-12(14)15-10-11(13)4-2/h11,13H,3-10H2,1-2H3
InChIKeyAANPPUNLCOXYQQ-UHFFFAOYSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 53.38
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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Related Compounds

CID 23183284
CID 23183284
CID 4110197
CID 4110197
CID 191167
CID 191167
CID 11009449
CID 11009449
CID 134855553
CID 134855553
CID 134992690
CID 134992690
CID 135006735
CID 135006735
CID 9796035
CID 9796035
CID 18377882
CID 18377882
CID 19922592
CID 19922592
CID 22965529
CID 22965529
CID 54368311
CID 54368311

Frequently Asked Questions

What is the IUPAC name of S-(2-hydroxybutyl) octanethioate?
The IUPAC name of S-(2-hydroxybutyl) octanethioate (CID 22965530) is S-(2-hydroxybutyl) octanethioate.
What is the SMILES notation for S-(2-hydroxybutyl) octanethioate?
The canonical SMILES for S-(2-hydroxybutyl) octanethioate is CCCCCCCC(=O)SCC(O)CC.
What is the InChIKey of S-(2-hydroxybutyl) octanethioate?
The InChIKey is AANPPUNLCOXYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S/c1-3-5-6-7-8-9-12(14)15-10-11(13)4-2/h11,13H,3-10H2,1-2H3.
What are the key properties of S-(2-hydroxybutyl) octanethioate?
S-(2-hydroxybutyl) octanethioate has a molecular weight of 232.39 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-hydroxybutyl) octanethioate is sourced from PubChem (CID 22965530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).