methyl (E)-2-methylsulfanylnon-4-enoate

C11H20O2S — CID 24972016

IUPACmethyl (E)-2-methylsulfanylnon-4-enoate
SMILESCCCC/C=C/CC(SC)C(=O)OC
InChIInChI=1S/C11H20O2S/c1-4-5-6-7-8-9-10(14-3)11(12)13-2/h7-8,10H,4-6,9H2,1-3H3/b8-7+
InChIKeyUFYDEWPNBCQACU-BQYQJAHWSA-N
MW216.35 g/mol
LogP3.03
Rot. Bonds7

About methyl (E)-2-methylsulfanylnon-4-enoate

methyl (E)-2-methylsulfanylnon-4-enoate (PubChem CID 24972016) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is methyl (E)-2-methylsulfanylnon-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methylsulfanylnon-4-enoate
PubChem CID24972016
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Namemethyl (E)-2-methylsulfanylnon-4-enoate
SMILESCCCC/C=C/CC(SC)C(=O)OC
InChIInChI=1S/C11H20O2S/c1-4-5-6-7-8-9-10(14-3)11(12)13-2/h7-8,10H,4-6,9H2,1-3H3/b8-7+
InChIKeyUFYDEWPNBCQACU-BQYQJAHWSA-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

4-Pentadeca-1,3,6-trienylsulfanyl-butyric acid methyl ester
CID 14576502
4-Pentadeca-1,3,6,9-tetraenylsulfanyl-butyric acid methyl ester
CID 14632675
methyl 4-[(1E,3Z)-octa-1,3-dien-6-ynyl]sulfanylbutanoate
CID 14632679
4-Pentadeca-1,3-dienylsulfanyl-butyric acid methyl ester
CID 14632681
Methyl 5-thia-6,8,11,14-eicosatetraenoate
CID 6439203
4-Pentenoic acid, 2-(methylthio)-, ethyl ester
CID 10954024
Methyl 4-(4-fluorocyclohex-3-en-1-yl)sulfanylbutanoate
CID 164115497
(E)-2-methylsulfanyloct-4-enoic acid
CID 21802553
2-Methylsulfanyloct-4-enoic acid
CID 54046492
ethyl (4E,6E)-2-methylsulfanylocta-4,6-dienoate
CID 10878525
ethyl (E)-2-methylsulfanyloct-6-enoate
CID 10889323
methyl (E,3E)-3-(ethylsulfanylmethylidene)non-4-enoate
CID 11085961

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methylsulfanylnon-4-enoate?
The IUPAC name of methyl (E)-2-methylsulfanylnon-4-enoate (CID 24972016) is methyl (E)-2-methylsulfanylnon-4-enoate.
What is the SMILES notation for methyl (E)-2-methylsulfanylnon-4-enoate?
The canonical SMILES for methyl (E)-2-methylsulfanylnon-4-enoate is CCCC/C=C/CC(SC)C(=O)OC.
What is the InChIKey of methyl (E)-2-methylsulfanylnon-4-enoate?
The InChIKey is UFYDEWPNBCQACU-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H20O2S/c1-4-5-6-7-8-9-10(14-3)11(12)13-2/h7-8,10H,4-6,9H2,1-3H3/b8-7+.
What are the key properties of methyl (E)-2-methylsulfanylnon-4-enoate?
methyl (E)-2-methylsulfanylnon-4-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 methyl (E)-2-methylsulfanylnon-4-enoate is sourced from PubChem (CID 24972016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).