methyl 2-(methylsulfanylmethyl)-5-phenylfuran-3-carboxylate

C14H14O3S — CID 68512547

IUPACmethyl 2-(methylsulfanylmethyl)-5-phenylfuran-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)oc1CSC
InChIInChI=1S/C14H14O3S/c1-16-14(15)11-8-12(17-13(11)9-18-2)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3
InChIKeyOVZCZAPAWSQGEY-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.60
Rot. Bonds4

About methyl 2-(methylsulfanylmethyl)-5-phenylfuran-3-carboxylate

methyl 2-(methylsulfanylmethyl)-5-phenylfuran-3-carboxylate (PubChem CID 68512547) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is methyl 2-(methylsulfanylmethyl)-5-phenylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(methylsulfanylmethyl)-5-phenylfuran-3-carboxylate
PubChem CID68512547
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Namemethyl 2-(methylsulfanylmethyl)-5-phenylfuran-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)oc1CSC
InChIInChI=1S/C14H14O3S/c1-16-14(15)11-8-12(17-13(11)9-18-2)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3
InChIKeyOVZCZAPAWSQGEY-UHFFFAOYSA-N
XLogP3.60
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate
CID 885353
methyl 2-ethyl-5-(4-methoxyphenyl)furan-3-carboxylate
CID 68514199
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
methyl 2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylate
CID 68512214
methyl 4-methylsulfanyl-2-oxo-6-phenylpyran-3-carboxylate
CID 14000272
methyl 1-oxo-3-phenylisochromene-8-carboxylate
CID 13466316
5-[(3-carboxylato-5-phenylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylate
CID 59286359
methyl 2-oxo-4,6-diphenylpyran-3-carboxylate
CID 138984792
methyl 5-phenylfuran-3-carboxylate
CID 10130413
methyl 2-methoxy-5-(4-methoxyphenyl)furan-3-carboxylate
CID 10038329
methyl 4-methoxy-2-oxo-6-phenylpyran-3-carboxylate
CID 14000298
methyl 6-ethyl-2-oxo-5-(4-phenylphenyl)pyran-3-carboxylate
CID 102359715

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylsulfanylmethyl)-5-phenylfuran-3-carboxylate?
The IUPAC name of methyl 2-(methylsulfanylmethyl)-5-phenylfuran-3-carboxylate (CID 68512547) is methyl 2-(methylsulfanylmethyl)-5-phenylfuran-3-carboxylate.
What is the SMILES notation for methyl 2-(methylsulfanylmethyl)-5-phenylfuran-3-carboxylate?
The canonical SMILES for methyl 2-(methylsulfanylmethyl)-5-phenylfuran-3-carboxylate is COC(=O)c1cc(-c2ccccc2)oc1CSC.
What is the InChIKey of methyl 2-(methylsulfanylmethyl)-5-phenylfuran-3-carboxylate?
The InChIKey is OVZCZAPAWSQGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-16-14(15)11-8-12(17-13(11)9-18-2)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3.
What are the key properties of methyl 2-(methylsulfanylmethyl)-5-phenylfuran-3-carboxylate?
methyl 2-(methylsulfanylmethyl)-5-phenylfuran-3-carboxylate has a molecular weight of 262.33 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylsulfanylmethyl)-5-phenylfuran-3-carboxylate is sourced from PubChem (CID 68512547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).