S-[(5E,7E)-nona-5,7-dienyl] ethanethioate

C11H18OS — CID 12853157

IUPACS-[(5E,7E)-nona-5,7-dienyl] ethanethioate
SMILESC/C=C/C=C/CCCCSC(C)=O
InChIInChI=1S/C11H18OS/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-6H,7-10H2,1-2H3/b4-3+,6-5+
InChIKeyYGJMVCDDGYEIJD-VNKDHWASSA-N
MW198.33 g/mol
LogP3.57
Rot. Bonds6

About S-[(5E,7E)-nona-5,7-dienyl] ethanethioate

S-[(5E,7E)-nona-5,7-dienyl] ethanethioate (PubChem CID 12853157) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is S-[(5E,7E)-nona-5,7-dienyl] ethanethioate.

Molecular Properties

Compound NameS-[(5E,7E)-nona-5,7-dienyl] ethanethioate
PubChem CID12853157
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC NameS-[(5E,7E)-nona-5,7-dienyl] ethanethioate
SMILESC/C=C/C=C/CCCCSC(C)=O
InChIInChI=1S/C11H18OS/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-6H,7-10H2,1-2H3/b4-3+,6-5+
InChIKeyYGJMVCDDGYEIJD-VNKDHWASSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(5E,7E)-nona-5,7-dienyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[(5E,7E)-nona-5,7-dienyl] ethanethioate?
The IUPAC name of S-[(5E,7E)-nona-5,7-dienyl] ethanethioate (CID 12853157) is S-[(5E,7E)-nona-5,7-dienyl] ethanethioate.
What is the SMILES notation for S-[(5E,7E)-nona-5,7-dienyl] ethanethioate?
The canonical SMILES for S-[(5E,7E)-nona-5,7-dienyl] ethanethioate is C/C=C/C=C/CCCCSC(C)=O.
What is the InChIKey of S-[(5E,7E)-nona-5,7-dienyl] ethanethioate?
The InChIKey is YGJMVCDDGYEIJD-VNKDHWASSA-N. The full InChI is InChI=1S/C11H18OS/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-6H,7-10H2,1-2H3/b4-3+,6-5+.
What are the key properties of S-[(5E,7E)-nona-5,7-dienyl] ethanethioate?
S-[(5E,7E)-nona-5,7-dienyl] ethanethioate has a molecular weight of 198.33 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(5E,7E)-nona-5,7-dienyl] ethanethioate is sourced from PubChem (CID 12853157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).