ethyl 7-(thiiran-2-yl)hept-6-enoate

C11H18O2S — CID 73232612

IUPACethyl 7-(thiiran-2-yl)hept-6-enoate
SMILESCCOC(=O)CCCCC=CC1CS1
InChIInChI=1S/C11H18O2S/c1-2-13-11(12)8-6-4-3-5-7-10-9-14-10/h5,7,10H,2-4,6,8-9H2,1H3
InChIKeyMVMUOJBRQQRQLA-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.78
Rot. Bonds7

About ethyl 7-(thiiran-2-yl)hept-6-enoate

ethyl 7-(thiiran-2-yl)hept-6-enoate (PubChem CID 73232612) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is ethyl 7-(thiiran-2-yl)hept-6-enoate.

Molecular Properties

Compound Nameethyl 7-(thiiran-2-yl)hept-6-enoate
PubChem CID73232612
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Nameethyl 7-(thiiran-2-yl)hept-6-enoate
SMILESCCOC(=O)CCCCC=CC1CS1
InChIInChI=1S/C11H18O2S/c1-2-13-11(12)8-6-4-3-5-7-10-9-14-10/h5,7,10H,2-4,6,8-9H2,1H3
InChIKeyMVMUOJBRQQRQLA-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.78
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'}, {'alert_name': 'Three-membered_heterocycle', '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 (E)-2-methylsulfanyloct-6-enoate
CID 10889323
Ethyl 6-(2,5-dihydrothiophen-2-yl)hexanoate
CID 134963480
(5E)-1-oxa-3-thiacycloundec-5-en-11-one
CID 134988517
ethyl (7Z,10Z,13Z,16Z,19Z)-2-ethylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 59187743
ethyl (9Z,12Z,15Z)-2-methylsulfanyloctadeca-9,12,15-trienoate
CID 59187763
ethyl (7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 59187788
ethyl (5Z,8Z,11Z,14Z,17Z)-2-methylsulfanylicosa-5,8,11,14,17-pentaenoate
CID 59187790
ethyl (7Z,10Z,13Z,16Z,19Z)-2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 59187792
ethyl (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trienoate
CID 59187793
Ethyl 2-ethylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 72538103

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(thiiran-2-yl)hept-6-enoate?
The IUPAC name of ethyl 7-(thiiran-2-yl)hept-6-enoate (CID 73232612) is ethyl 7-(thiiran-2-yl)hept-6-enoate.
What is the SMILES notation for ethyl 7-(thiiran-2-yl)hept-6-enoate?
The canonical SMILES for ethyl 7-(thiiran-2-yl)hept-6-enoate is CCOC(=O)CCCCC=CC1CS1.
What is the InChIKey of ethyl 7-(thiiran-2-yl)hept-6-enoate?
The InChIKey is MVMUOJBRQQRQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c1-2-13-11(12)8-6-4-3-5-7-10-9-14-10/h5,7,10H,2-4,6,8-9H2,1H3.
What are the key properties of ethyl 7-(thiiran-2-yl)hept-6-enoate?
ethyl 7-(thiiran-2-yl)hept-6-enoate has a molecular weight of 214.33 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(thiiran-2-yl)hept-6-enoate is sourced from PubChem (CID 73232612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).