ethyl (E)-2-methylsulfanyloct-6-enoate

C11H20O2S — CID 10889323

IUPACethyl (E)-2-methylsulfanyloct-6-enoate
SMILESC/C=C/CCCC(SC)C(=O)OCC
InChIInChI=1S/C11H20O2S/c1-4-6-7-8-9-10(14-3)11(12)13-5-2/h4,6,10H,5,7-9H2,1-3H3/b6-4+
InChIKeyVZRSQNDZUKGWRK-GQCTYLIASA-N
MW216.35 g/mol
LogP3.03
Rot. Bonds7

About ethyl (E)-2-methylsulfanyloct-6-enoate

ethyl (E)-2-methylsulfanyloct-6-enoate (PubChem CID 10889323) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is ethyl (E)-2-methylsulfanyloct-6-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methylsulfanyloct-6-enoate
PubChem CID10889323
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Nameethyl (E)-2-methylsulfanyloct-6-enoate
SMILESC/C=C/CCCC(SC)C(=O)OCC
InChIInChI=1S/C11H20O2S/c1-4-6-7-8-9-10(14-3)11(12)13-5-2/h4,6,10H,5,7-9H2,1-3H3/b6-4+
InChIKeyVZRSQNDZUKGWRK-GQCTYLIASA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-7-(thiiran-2-yl)hept-6-enoate
CID 16070979
Ethyl 5-(2,5-dihydrothiophen-2-yl)pentanoate
CID 16070980
ethyl (4E,6E)-2-methylsulfanylocta-4,6-dienoate
CID 10878525
ethyl 3,4-dihydro-2H-thiopyran-2-carboxylate
CID 14223554
Ethyl 5-hex-3-en-3-ylsulfanylpentanoate
CID 85439379
Methyl-2-methylthio-9-oxo-4-decenoate
CID 85602021
2,3-Bis(butanoylsulfanyl)propyl octadec-9-enoate
CID 91248602
Ethyl 6-(2,5-dihydrothiophen-2-yl)hexanoate
CID 134963480
(5E)-1-oxa-3-thiacycloundec-5-en-11-one
CID 134988517
ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 162417086
2-(2-acetyloxyethylsulfanyl)ethyl (Z)-octadec-9-enoate
CID 5991659
5-(1-Ethyl-but-1-enylsulfanyl)-pentanoic acid ethyl ester
CID 12429508

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methylsulfanyloct-6-enoate?
The IUPAC name of ethyl (E)-2-methylsulfanyloct-6-enoate (CID 10889323) is ethyl (E)-2-methylsulfanyloct-6-enoate.
What is the SMILES notation for ethyl (E)-2-methylsulfanyloct-6-enoate?
The canonical SMILES for ethyl (E)-2-methylsulfanyloct-6-enoate is C/C=C/CCCC(SC)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-methylsulfanyloct-6-enoate?
The InChIKey is VZRSQNDZUKGWRK-GQCTYLIASA-N. The full InChI is InChI=1S/C11H20O2S/c1-4-6-7-8-9-10(14-3)11(12)13-5-2/h4,6,10H,5,7-9H2,1-3H3/b6-4+.
What are the key properties of ethyl (E)-2-methylsulfanyloct-6-enoate?
ethyl (E)-2-methylsulfanyloct-6-enoate has a molecular weight of 216.35 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methylsulfanyloct-6-enoate is sourced from PubChem (CID 10889323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).