2-[(3E)-undeca-1,3-dien-2-yl]oxyethanethiol

C13H24OS — CID 88551652

IUPAC2-[(3E)-undeca-1,3-dien-2-yl]oxyethanethiol
SMILESC=C(/C=C/CCCCCCC)OCCS
InChIInChI=1S/C13H24OS/c1-3-4-5-6-7-8-9-10-13(2)14-11-12-15/h9-10,15H,2-8,11-12H2,1H3/b10-9+
InChIKeyQGHKCVSHNOOLNV-MDZDMXLPSA-N
MW228.40 g/mol
LogP4.36
Rot. Bonds10

About 2-[(3E)-undeca-1,3-dien-2-yl]oxyethanethiol

2-[(3E)-undeca-1,3-dien-2-yl]oxyethanethiol (PubChem CID 88551652) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 2-[(3E)-undeca-1,3-dien-2-yl]oxyethanethiol.

Molecular Properties

Compound Name2-[(3E)-undeca-1,3-dien-2-yl]oxyethanethiol
PubChem CID88551652
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name2-[(3E)-undeca-1,3-dien-2-yl]oxyethanethiol
SMILESC=C(/C=C/CCCCCCC)OCCS
InChIInChI=1S/C13H24OS/c1-3-4-5-6-7-8-9-10-13(2)14-11-12-15/h9-10,15H,2-8,11-12H2,1H3/b10-9+
InChIKeyQGHKCVSHNOOLNV-MDZDMXLPSA-N
XLogP4.36
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-undeca-1,3-dien-2-yl]oxyethanethiol?
The IUPAC name of 2-[(3E)-undeca-1,3-dien-2-yl]oxyethanethiol (CID 88551652) is 2-[(3E)-undeca-1,3-dien-2-yl]oxyethanethiol.
What is the SMILES notation for 2-[(3E)-undeca-1,3-dien-2-yl]oxyethanethiol?
The canonical SMILES for 2-[(3E)-undeca-1,3-dien-2-yl]oxyethanethiol is C=C(/C=C/CCCCCCC)OCCS.
What is the InChIKey of 2-[(3E)-undeca-1,3-dien-2-yl]oxyethanethiol?
The InChIKey is QGHKCVSHNOOLNV-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H24OS/c1-3-4-5-6-7-8-9-10-13(2)14-11-12-15/h9-10,15H,2-8,11-12H2,1H3/b10-9+.
What are the key properties of 2-[(3E)-undeca-1,3-dien-2-yl]oxyethanethiol?
2-[(3E)-undeca-1,3-dien-2-yl]oxyethanethiol has a molecular weight of 228.40 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-undeca-1,3-dien-2-yl]oxyethanethiol is sourced from PubChem (CID 88551652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).