S-(2-hydroxybutyl) dodecanethioate

C16H32O2S — CID 22965529

IUPACS-(2-hydroxybutyl) dodecanethioate
SMILESCCCCCCCCCCCC(=O)SCC(O)CC
InChIInChI=1S/C16H32O2S/c1-3-5-6-7-8-9-10-11-12-13-16(18)19-14-15(17)4-2/h15,17H,3-14H2,1-2H3
InChIKeyDPEQHSMUIQHSKK-UHFFFAOYSA-N
MW288.50 g/mol
LogP4.94
Rot. Bonds13

About S-(2-hydroxybutyl) dodecanethioate

S-(2-hydroxybutyl) dodecanethioate (PubChem CID 22965529) has the molecular formula C16H32O2S and a molecular weight of 288.50 g/mol. Its IUPAC name is S-(2-hydroxybutyl) dodecanethioate.

Molecular Properties

Compound NameS-(2-hydroxybutyl) dodecanethioate
PubChem CID22965529
Molecular FormulaC16H32O2S
Molecular Weight288.50 g/mol
Exact Mass288.21
IUPAC NameS-(2-hydroxybutyl) dodecanethioate
SMILESCCCCCCCCCCCC(=O)SCC(O)CC
InChIInChI=1S/C16H32O2S/c1-3-5-6-7-8-9-10-11-12-13-16(18)19-14-15(17)4-2/h15,17H,3-14H2,1-2H3
InChIKeyDPEQHSMUIQHSKK-UHFFFAOYSA-N
XLogP4.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.50
LogP ≤ 54.94
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-(2-hydroxybutyl) dodecanethioate?
The IUPAC name of S-(2-hydroxybutyl) dodecanethioate (CID 22965529) is S-(2-hydroxybutyl) dodecanethioate.
What is the SMILES notation for S-(2-hydroxybutyl) dodecanethioate?
The canonical SMILES for S-(2-hydroxybutyl) dodecanethioate is CCCCCCCCCCCC(=O)SCC(O)CC.
What is the InChIKey of S-(2-hydroxybutyl) dodecanethioate?
The InChIKey is DPEQHSMUIQHSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2S/c1-3-5-6-7-8-9-10-11-12-13-16(18)19-14-15(17)4-2/h15,17H,3-14H2,1-2H3.
What are the key properties of S-(2-hydroxybutyl) dodecanethioate?
S-(2-hydroxybutyl) dodecanethioate has a molecular weight of 288.50 g/mol, XLogP of 4.94, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-hydroxybutyl) dodecanethioate is sourced from PubChem (CID 22965529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).