ethyl 6-(2,5-dihydrothiophen-2-yl)hexanoate

C12H20O2S — CID 134963480

IUPACethyl 6-(2,5-dihydrothiophen-2-yl)hexanoate
SMILESCCOC(=O)CCCCCC1C=CCS1
InChIInChI=1S/C12H20O2S/c1-2-14-12(13)9-5-3-4-7-11-8-6-10-15-11/h6,8,11H,2-5,7,9-10H2,1H3
InChIKeyRWMAVQIMUVVLMH-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.17
Rot. Bonds7

About ethyl 6-(2,5-dihydrothiophen-2-yl)hexanoate

ethyl 6-(2,5-dihydrothiophen-2-yl)hexanoate (PubChem CID 134963480) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is ethyl 6-(2,5-dihydrothiophen-2-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(2,5-dihydrothiophen-2-yl)hexanoate
PubChem CID134963480
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Nameethyl 6-(2,5-dihydrothiophen-2-yl)hexanoate
SMILESCCOC(=O)CCCCCC1C=CCS1
InChIInChI=1S/C12H20O2S/c1-2-14-12(13)9-5-3-4-7-11-8-6-10-15-11/h6,8,11H,2-5,7,9-10H2,1H3
InChIKeyRWMAVQIMUVVLMH-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.17
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

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CID 6436848
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CID 6443607
Dioleyl thiodipropionate
CID 6436467
9,12-Octadecadienoic acid (9Z,12Z)-, 2-mercaptoethyl ester
CID 6437031
9-Octadecenoic acid (9Z)-, 1,1'-(thiodi-2,1-ethanediyl) ester
CID 6437096
ethyl (E)-7-(thiiran-2-yl)hept-6-enoate
CID 16070979
Ethyl 5-(2,5-dihydrothiophen-2-yl)pentanoate
CID 16070980
9-Octadecenoic acid (9Z)-, 2-((2-hydroxyethyl)thio)ethyl ester
CID 6450424
2-(2-Octadec-9-enoyloxyethylsulfanyl)ethyl octadec-9-enoate
CID 105214
ethyl (E)-2-methylsulfanyloct-6-enoate
CID 10889323
Methyl 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate
CID 10977756

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,5-dihydrothiophen-2-yl)hexanoate?
The IUPAC name of ethyl 6-(2,5-dihydrothiophen-2-yl)hexanoate (CID 134963480) is ethyl 6-(2,5-dihydrothiophen-2-yl)hexanoate.
What is the SMILES notation for ethyl 6-(2,5-dihydrothiophen-2-yl)hexanoate?
The canonical SMILES for ethyl 6-(2,5-dihydrothiophen-2-yl)hexanoate is CCOC(=O)CCCCCC1C=CCS1.
What is the InChIKey of ethyl 6-(2,5-dihydrothiophen-2-yl)hexanoate?
The InChIKey is RWMAVQIMUVVLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-2-14-12(13)9-5-3-4-7-11-8-6-10-15-11/h6,8,11H,2-5,7,9-10H2,1H3.
What are the key properties of ethyl 6-(2,5-dihydrothiophen-2-yl)hexanoate?
ethyl 6-(2,5-dihydrothiophen-2-yl)hexanoate has a molecular weight of 228.36 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,5-dihydrothiophen-2-yl)hexanoate is sourced from PubChem (CID 134963480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).