2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolan-5-one

C12H20O2S — CID 14364527

IUPAC2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolan-5-one
SMILESCC(C)=CCCC(C)CC1OC(=O)CS1
InChIInChI=1S/C12H20O2S/c1-9(2)5-4-6-10(3)7-12-14-11(13)8-15-12/h5,10,12H,4,6-8H2,1-3H3
InChIKeySJBMGWCTYYFDSX-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.38
Rot. Bonds5

About 2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolan-5-one

2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolan-5-one (PubChem CID 14364527) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolan-5-one
PubChem CID14364527
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolan-5-one
SMILESCC(C)=CCCC(C)CC1OC(=O)CS1
InChIInChI=1S/C12H20O2S/c1-9(2)5-4-6-10(3)7-12-14-11(13)8-15-12/h5,10,12H,4,6-8H2,1-3H3
InChIKeySJBMGWCTYYFDSX-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.38
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 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
4-Methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14002999
Pent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660787
Hex-5-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660790
Hept-6-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660793
[(6Z)-3,7,11-trimethyl-9-methylsulfanyldodeca-6,10-dienyl] acetate
CID 134882503
[(6Z)-3,7,11-trimethyl-9-methylsulfinyldodeca-6,10-dienyl] acetate
CID 134928129
ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 162417086
[(1S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate
CID 162417251
Ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 10846981
3,7-Dimethyloct-6-enyl 4-methylsulfanylbutanoate
CID 15597031

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolan-5-one?
The IUPAC name of 2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolan-5-one (CID 14364527) is 2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolan-5-one.
What is the SMILES notation for 2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolan-5-one?
The canonical SMILES for 2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolan-5-one is CC(C)=CCCC(C)CC1OC(=O)CS1.
What is the InChIKey of 2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolan-5-one?
The InChIKey is SJBMGWCTYYFDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-9(2)5-4-6-10(3)7-12-14-11(13)8-15-12/h5,10,12H,4,6-8H2,1-3H3.
What are the key properties of 2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolan-5-one?
2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolan-5-one has a molecular weight of 228.36 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolan-5-one is sourced from PubChem (CID 14364527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).