S-hexyl octanethioate

C14H28OS — CID 521667

IUPACS-hexyl octanethioate
SMILESCCCCCCCC(=O)SCCCCCC
InChIInChI=1S/C14H28OS/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
InChIKeyARKGQSZBBOGCSX-UHFFFAOYSA-N
MW244.44 g/mol
LogP5.19
Rot. Bonds11

About S-hexyl octanethioate

S-hexyl octanethioate (PubChem CID 521667) has the molecular formula C14H28OS and a molecular weight of 244.44 g/mol. Its IUPAC name is S-hexyl octanethioate.

Molecular Properties

Compound NameS-hexyl octanethioate
PubChem CID521667
Molecular FormulaC14H28OS
Molecular Weight244.44 g/mol
Exact Mass244.19
IUPAC NameS-hexyl octanethioate
SMILESCCCCCCCC(=O)SCCCCCC
InChIInChI=1S/C14H28OS/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
InChIKeyARKGQSZBBOGCSX-UHFFFAOYSA-N
XLogP5.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.44
LogP ≤ 55.19
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-hexyl octanethioate?
The IUPAC name of S-hexyl octanethioate (CID 521667) is S-hexyl octanethioate.
What is the SMILES notation for S-hexyl octanethioate?
The canonical SMILES for S-hexyl octanethioate is CCCCCCCC(=O)SCCCCCC.
What is the InChIKey of S-hexyl octanethioate?
The InChIKey is ARKGQSZBBOGCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28OS/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3.
What are the key properties of S-hexyl octanethioate?
S-hexyl octanethioate has a molecular weight of 244.44 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-hexyl octanethioate is sourced from PubChem (CID 521667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).