methyl 5-methylsulfanyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C9H12O3S — CID 15213686

IUPACmethyl 5-methylsulfanyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1CC2OC1C=C2SC
InChIInChI=1S/C9H12O3S/c1-11-9(10)5-3-7-8(13-2)4-6(5)12-7/h4-7H,3H2,1-2H3
InChIKeyGDVDEFFMEVTLEP-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.19
Rot. Bonds2

About methyl 5-methylsulfanyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 5-methylsulfanyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 15213686) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is methyl 5-methylsulfanyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methylsulfanyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID15213686
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Namemethyl 5-methylsulfanyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1CC2OC1C=C2SC
InChIInChI=1S/C9H12O3S/c1-11-9(10)5-3-7-8(13-2)4-6(5)12-7/h4-7H,3H2,1-2H3
InChIKeyGDVDEFFMEVTLEP-UHFFFAOYSA-N
XLogP1.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-methylsulfanyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1S,4R)-5,6-dimethoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134935734
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
CID 51012995
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
tetramethyl 11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate
CID 14784377
tetramethyl (1S,8R,9R,10R)-11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate
CID 10691288
methyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 130991391
(1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 138633499
methyl (2R,5R)-2,5-dimethyloxolane-3-carboxylate
CID 121226767
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 90679334

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfanyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 5-methylsulfanyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 15213686) is methyl 5-methylsulfanyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 5-methylsulfanyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 5-methylsulfanyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1CC2OC1C=C2SC.
What is the InChIKey of methyl 5-methylsulfanyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is GDVDEFFMEVTLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-11-9(10)5-3-7-8(13-2)4-6(5)12-7/h4-7H,3H2,1-2H3.
What are the key properties of methyl 5-methylsulfanyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 5-methylsulfanyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 200.26 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfanyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 15213686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).