ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate

C14H22O2S — CID 162417086

IUPACethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCCOC(=O)C1SCC=CC1CCC=C(C)C
InChIInChI=1S/C14H22O2S/c1-4-16-14(15)13-12(9-6-10-17-13)8-5-7-11(2)3/h6-7,9,12-13H,4-5,8,10H2,1-3H3
InChIKeyOJTSOIXPDZYKRP-UHFFFAOYSA-N
MW254.39 g/mol
LogP3.58
Rot. Bonds5

About ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate

ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate (PubChem CID 162417086) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
PubChem CID162417086
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Nameethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCCOC(=O)C1SCC=CC1CCC=C(C)C
InChIInChI=1S/C14H22O2S/c1-4-16-14(15)13-12(9-6-10-17-13)8-5-7-11(2)3/h6-7,9,12-13H,4-5,8,10H2,1-3H3
InChIKeyOJTSOIXPDZYKRP-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(Cyclohex-3-ene-1-carbonyloxy)ethylsulfanyl]ethyl cyclohex-3-ene-1-carboxylate
CID 235355
Ethyl 2-(2,4,5-trimethyl-3,6-dihydrothiopyran-2-yl)acetate
CID 24977815
ethyl (E)-2-methylsulfanyloct-6-enoate
CID 10889323
methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate
CID 11010140
Ethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 13122696
ethyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 13122698
Ethyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 13466891
3-Methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14002997
4-Methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14002999
Methyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14141693
Prop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660781
But-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660784

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate?
The IUPAC name of ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate (CID 162417086) is ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate?
The canonical SMILES for ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate is CCOC(=O)C1SCC=CC1CCC=C(C)C.
What is the InChIKey of ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate?
The InChIKey is OJTSOIXPDZYKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c1-4-16-14(15)13-12(9-6-10-17-13)8-5-7-11(2)3/h6-7,9,12-13H,4-5,8,10H2,1-3H3.
What are the key properties of ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate?
ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate has a molecular weight of 254.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate is sourced from PubChem (CID 162417086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).