S-[(E)-3-hexylnon-1-enyl] ethanethioate

C17H32OS — CID 71500499

IUPACS-[(E)-3-hexylnon-1-enyl] ethanethioate
SMILESCCCCCCC(/C=C/SC(C)=O)CCCCCC
InChIInChI=1S/C17H32OS/c1-4-6-8-10-12-17(13-11-9-7-5-2)14-15-19-16(3)18/h14-15,17H,4-13H2,1-3H3/b15-14+
InChIKeyMULKECODUPJVHG-CCEZHUSRSA-N
MW284.51 g/mol
LogP6.34
Rot. Bonds12

About S-[(E)-3-hexylnon-1-enyl] ethanethioate

S-[(E)-3-hexylnon-1-enyl] ethanethioate (PubChem CID 71500499) has the molecular formula C17H32OS and a molecular weight of 284.51 g/mol. Its IUPAC name is S-[(E)-3-hexylnon-1-enyl] ethanethioate.

Molecular Properties

Compound NameS-[(E)-3-hexylnon-1-enyl] ethanethioate
PubChem CID71500499
Molecular FormulaC17H32OS
Molecular Weight284.51 g/mol
Exact Mass284.22
IUPAC NameS-[(E)-3-hexylnon-1-enyl] ethanethioate
SMILESCCCCCCC(/C=C/SC(C)=O)CCCCCC
InChIInChI=1S/C17H32OS/c1-4-6-8-10-12-17(13-11-9-7-5-2)14-15-19-16(3)18/h14-15,17H,4-13H2,1-3H3/b15-14+
InChIKeyMULKECODUPJVHG-CCEZHUSRSA-N
XLogP6.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.51
LogP ≤ 56.34
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-[(E)-3-hexylnon-1-enyl] ethanethioate?
The IUPAC name of S-[(E)-3-hexylnon-1-enyl] ethanethioate (CID 71500499) is S-[(E)-3-hexylnon-1-enyl] ethanethioate.
What is the SMILES notation for S-[(E)-3-hexylnon-1-enyl] ethanethioate?
The canonical SMILES for S-[(E)-3-hexylnon-1-enyl] ethanethioate is CCCCCCC(/C=C/SC(C)=O)CCCCCC.
What is the InChIKey of S-[(E)-3-hexylnon-1-enyl] ethanethioate?
The InChIKey is MULKECODUPJVHG-CCEZHUSRSA-N. The full InChI is InChI=1S/C17H32OS/c1-4-6-8-10-12-17(13-11-9-7-5-2)14-15-19-16(3)18/h14-15,17H,4-13H2,1-3H3/b15-14+.
What are the key properties of S-[(E)-3-hexylnon-1-enyl] ethanethioate?
S-[(E)-3-hexylnon-1-enyl] ethanethioate has a molecular weight of 284.51 g/mol, XLogP of 6.34, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-3-hexylnon-1-enyl] ethanethioate is sourced from PubChem (CID 71500499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).