S-ethyl octanethioate

C10H20OS — CID 546378

IUPACS-ethyl octanethioate
SMILESCCCCCCCC(=O)SCC
InChIInChI=1S/C10H20OS/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
InChIKeyQREBDIAGMMUKFO-UHFFFAOYSA-N
MW188.34 g/mol
LogP3.63
Rot. Bonds7

About S-ethyl octanethioate

S-ethyl octanethioate (PubChem CID 546378) has the molecular formula C10H20OS and a molecular weight of 188.34 g/mol. Its IUPAC name is S-ethyl octanethioate.

Molecular Properties

Compound NameS-ethyl octanethioate
PubChem CID546378
Molecular FormulaC10H20OS
Molecular Weight188.34 g/mol
Exact Mass188.12
IUPAC NameS-ethyl octanethioate
SMILESCCCCCCCC(=O)SCC
InChIInChI=1S/C10H20OS/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
InChIKeyQREBDIAGMMUKFO-UHFFFAOYSA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethyl octanethioate?
The IUPAC name of S-ethyl octanethioate (CID 546378) is S-ethyl octanethioate.
What is the SMILES notation for S-ethyl octanethioate?
The canonical SMILES for S-ethyl octanethioate is CCCCCCCC(=O)SCC.
What is the InChIKey of S-ethyl octanethioate?
The InChIKey is QREBDIAGMMUKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3.
What are the key properties of S-ethyl octanethioate?
S-ethyl octanethioate has a molecular weight of 188.34 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl octanethioate is sourced from PubChem (CID 546378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).