3-methylbut-2-enyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate

C13H20O2S — CID 134988575

IUPAC3-methylbut-2-enyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCC(C)=CCOC(=O)C1CC(C)=C(C)CS1
InChIInChI=1S/C13H20O2S/c1-9(2)5-6-15-13(14)12-7-10(3)11(4)8-16-12/h5,12H,6-8H2,1-4H3
InChIKeyMOXZJCVTKKDIFF-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.34
Rot. Bonds3

About 3-methylbut-2-enyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate

3-methylbut-2-enyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate (PubChem CID 134988575) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-methylbut-2-enyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate.

Molecular Properties

Compound Name3-methylbut-2-enyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate
PubChem CID134988575
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name3-methylbut-2-enyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCC(C)=CCOC(=O)C1CC(C)=C(C)CS1
InChIInChI=1S/C13H20O2S/c1-9(2)5-6-15-13(14)12-7-10(3)11(4)8-16-12/h5,12H,6-8H2,1-4H3
InChIKeyMOXZJCVTKKDIFF-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 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 13122693
Ethyl 5-hex-3-en-3-ylsulfanylpentanoate
CID 85439379
Ethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134917838
Ethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134988896
Ethyl 6-propan-2-ylsulfanylcyclohexene-1-carboxylate
CID 135056993
5-(1-Ethyl-but-1-enylsulfanyl)-pentanoic acid ethyl ester
CID 12429508
ethyl 2-ethoxy-5-methyl-3,4-dihydro-2H-thiopyran-6-carboxylate
CID 11401975
Ethyl-4-beta-carboxyethylthio-2-methyl-1,3-cyclohexadiene-1-carboxylate
CID 11043831
Ethyl 2-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carboxylate
CID 14832703
3-(4-Ethoxycarbonyl-3-ethylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid
CID 17779120
2-(4-Ethoxycarbonyl-3-methylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid
CID 21700816
2-(4-Ethoxycarbonyl-3-ethylcyclohexa-1,3-dien-1-yl)sulfanylpropanoic acid
CID 21700817

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate?
The IUPAC name of 3-methylbut-2-enyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate (CID 134988575) is 3-methylbut-2-enyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate.
What is the SMILES notation for 3-methylbut-2-enyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate?
The canonical SMILES for 3-methylbut-2-enyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate is CC(C)=CCOC(=O)C1CC(C)=C(C)CS1.
What is the InChIKey of 3-methylbut-2-enyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate?
The InChIKey is MOXZJCVTKKDIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-9(2)5-6-15-13(14)12-7-10(3)11(4)8-16-12/h5,12H,6-8H2,1-4H3.
What are the key properties of 3-methylbut-2-enyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate?
3-methylbut-2-enyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-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 3-methylbut-2-enyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate is sourced from PubChem (CID 134988575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).