S-ethyl hexanethioate

C8H16OS — CID 538683

IUPACS-ethyl hexanethioate
SMILESCCCCCC(=O)SCC
InChIInChI=1S/C8H16OS/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3
InChIKeyBTAOYCNQKIYVQA-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.85
Rot. Bonds5

About S-ethyl hexanethioate

S-ethyl hexanethioate (PubChem CID 538683) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is S-ethyl hexanethioate.

Molecular Properties

Compound NameS-ethyl hexanethioate
PubChem CID538683
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC NameS-ethyl hexanethioate
SMILESCCCCCC(=O)SCC
InChIInChI=1S/C8H16OS/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3
InChIKeyBTAOYCNQKIYVQA-UHFFFAOYSA-N
XLogP2.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.85
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 hexanethioate?
The IUPAC name of S-ethyl hexanethioate (CID 538683) is S-ethyl hexanethioate.
What is the SMILES notation for S-ethyl hexanethioate?
The canonical SMILES for S-ethyl hexanethioate is CCCCCC(=O)SCC.
What is the InChIKey of S-ethyl hexanethioate?
The InChIKey is BTAOYCNQKIYVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3.
What are the key properties of S-ethyl hexanethioate?
S-ethyl hexanethioate has a molecular weight of 160.28 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl hexanethioate is sourced from PubChem (CID 538683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).