S-(2,3-dihydroxypropyl) octanethioate

C11H22O3S — CID 54368311

IUPACS-(2,3-dihydroxypropyl) octanethioate
SMILESCCCCCCCC(=O)SCC(O)CO
InChIInChI=1S/C11H22O3S/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3
InChIKeyURIMHZCQDWDWHV-UHFFFAOYSA-N
MW234.36 g/mol
LogP1.96
Rot. Bonds9

About S-(2,3-dihydroxypropyl) octanethioate

S-(2,3-dihydroxypropyl) octanethioate (PubChem CID 54368311) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is S-(2,3-dihydroxypropyl) octanethioate.

Molecular Properties

Compound NameS-(2,3-dihydroxypropyl) octanethioate
PubChem CID54368311
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC NameS-(2,3-dihydroxypropyl) octanethioate
SMILESCCCCCCCC(=O)SCC(O)CO
InChIInChI=1S/C11H22O3S/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3
InChIKeyURIMHZCQDWDWHV-UHFFFAOYSA-N
XLogP1.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,3-dihydroxypropyl) octanethioate?
The IUPAC name of S-(2,3-dihydroxypropyl) octanethioate (CID 54368311) is S-(2,3-dihydroxypropyl) octanethioate.
What is the SMILES notation for S-(2,3-dihydroxypropyl) octanethioate?
The canonical SMILES for S-(2,3-dihydroxypropyl) octanethioate is CCCCCCCC(=O)SCC(O)CO.
What is the InChIKey of S-(2,3-dihydroxypropyl) octanethioate?
The InChIKey is URIMHZCQDWDWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3.
What are the key properties of S-(2,3-dihydroxypropyl) octanethioate?
S-(2,3-dihydroxypropyl) octanethioate has a molecular weight of 234.36 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,3-dihydroxypropyl) octanethioate is sourced from PubChem (CID 54368311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).