ethyl (E)-7-(thiiren-2-yl)hept-6-enoate

C11H16O2S — CID 141189601

IUPACethyl (E)-7-(thiiren-2-yl)hept-6-enoate
SMILESCCOC(=O)CCCC/C=C/C1=CS1
InChIInChI=1S/C11H16O2S/c1-2-13-11(12)8-6-4-3-5-7-10-9-14-10/h5,7,9H,2-4,6,8H2,1H3/b7-5+
InChIKeyCNLMMTFUQMDDFV-FNORWQNLSA-N
MW212.31 g/mol
LogP3.25
Rot. Bonds7

About ethyl (E)-7-(thiiren-2-yl)hept-6-enoate

ethyl (E)-7-(thiiren-2-yl)hept-6-enoate (PubChem CID 141189601) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is ethyl (E)-7-(thiiren-2-yl)hept-6-enoate.

Molecular Properties

Compound Nameethyl (E)-7-(thiiren-2-yl)hept-6-enoate
PubChem CID141189601
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Nameethyl (E)-7-(thiiren-2-yl)hept-6-enoate
SMILESCCOC(=O)CCCC/C=C/C1=CS1
InChIInChI=1S/C11H16O2S/c1-2-13-11(12)8-6-4-3-5-7-10-9-14-10/h5,7,9H,2-4,6,8H2,1H3/b7-5+
InChIKeyCNLMMTFUQMDDFV-FNORWQNLSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (E)-2-methylsulfanyloct-6-enoate
CID 10889323
(5E)-1-oxa-3-thiacycloundec-5-en-11-one
CID 134988517
ethyl (8E,10E)-dodeca-6,8,10-trienoate
CID 135026135
ethyl (6Z,8E,10E)-dodeca-6,8,10-trienoate
CID 135043052
ethyl (7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 59187788
Ethyl 2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 72538140
Ethyl 7-(thiiran-2-yl)hept-6-enoate
CID 73232612
Ethyl nona-6,8-dienoate
CID 85362232
thiirane (E)-ethyl 7-(thiiran-2-yl)hept-6-enoate
CID 86630496

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-(thiiren-2-yl)hept-6-enoate?
The IUPAC name of ethyl (E)-7-(thiiren-2-yl)hept-6-enoate (CID 141189601) is ethyl (E)-7-(thiiren-2-yl)hept-6-enoate.
What is the SMILES notation for ethyl (E)-7-(thiiren-2-yl)hept-6-enoate?
The canonical SMILES for ethyl (E)-7-(thiiren-2-yl)hept-6-enoate is CCOC(=O)CCCC/C=C/C1=CS1.
What is the InChIKey of ethyl (E)-7-(thiiren-2-yl)hept-6-enoate?
The InChIKey is CNLMMTFUQMDDFV-FNORWQNLSA-N. The full InChI is InChI=1S/C11H16O2S/c1-2-13-11(12)8-6-4-3-5-7-10-9-14-10/h5,7,9H,2-4,6,8H2,1H3/b7-5+.
What are the key properties of ethyl (E)-7-(thiiren-2-yl)hept-6-enoate?
ethyl (E)-7-(thiiren-2-yl)hept-6-enoate has a molecular weight of 212.31 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-(thiiren-2-yl)hept-6-enoate is sourced from PubChem (CID 141189601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).