ethyl 3,4-dimethyl-6-prop-1-en-2-yl-2,5-dihydrothiopyran-6-carboxylate

C13H20O2S — CID 11160808

IUPACethyl 3,4-dimethyl-6-prop-1-en-2-yl-2,5-dihydrothiopyran-6-carboxylate
SMILESC=C(C)C1(C(=O)OCC)CC(C)=C(C)CS1
InChIInChI=1S/C13H20O2S/c1-6-15-12(14)13(9(2)3)7-10(4)11(5)8-16-13/h2,6-8H2,1,3-5H3
InChIKeyFUQMGSATSXYZGL-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.34
Rot. Bonds3

About ethyl 3,4-dimethyl-6-prop-1-en-2-yl-2,5-dihydrothiopyran-6-carboxylate

ethyl 3,4-dimethyl-6-prop-1-en-2-yl-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 11160808) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-6-prop-1-en-2-yl-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-6-prop-1-en-2-yl-2,5-dihydrothiopyran-6-carboxylate
PubChem CID11160808
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Nameethyl 3,4-dimethyl-6-prop-1-en-2-yl-2,5-dihydrothiopyran-6-carboxylate
SMILESC=C(C)C1(C(=O)OCC)CC(C)=C(C)CS1
InChIInChI=1S/C13H20O2S/c1-6-15-12(14)13(9(2)3)7-10(4)11(5)8-16-13/h2,6-8H2,1,3-5H3
InChIKeyFUQMGSATSXYZGL-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.34
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

Ethyl 6-acetyl-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate
CID 21727681
Ethyl 2-(2,4,5-trimethyl-3,6-dihydrothiopyran-2-yl)acetate
CID 24977815
methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate
CID 11010140
ethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 13122693
4-Methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14002999
Ethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134917838
methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate
CID 134932526
Ethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134988896
ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 162417086
8,9-Dimethyl-2-oxa-6-thiaspiro[4.5]dec-8-en-1-one
CID 10608028
Ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 10846981
Ethyl 3,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate
CID 15082637

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-6-prop-1-en-2-yl-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-6-prop-1-en-2-yl-2,5-dihydrothiopyran-6-carboxylate (CID 11160808) is ethyl 3,4-dimethyl-6-prop-1-en-2-yl-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-6-prop-1-en-2-yl-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-6-prop-1-en-2-yl-2,5-dihydrothiopyran-6-carboxylate is C=C(C)C1(C(=O)OCC)CC(C)=C(C)CS1.
What is the InChIKey of ethyl 3,4-dimethyl-6-prop-1-en-2-yl-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is FUQMGSATSXYZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-6-15-12(14)13(9(2)3)7-10(4)11(5)8-16-13/h2,6-8H2,1,3-5H3.
What are the key properties of ethyl 3,4-dimethyl-6-prop-1-en-2-yl-2,5-dihydrothiopyran-6-carboxylate?
ethyl 3,4-dimethyl-6-prop-1-en-2-yl-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 240.37 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-6-prop-1-en-2-yl-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 11160808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).