ethyl 5-methylsulfanylfuran-2-carboxylate;ethyl 5-methylsulfonylfuran-2-carboxylate;methane

C17H24O8S2 — CID 159568628

IUPACethyl 5-methylsulfanylfuran-2-carboxylate;ethyl 5-methylsulfonylfuran-2-carboxylate;methane
SMILESC.CCOC(=O)c1ccc(S(C)(=O)=O)o1.CCOC(=O)c1ccc(SC)o1
InChIInChI=1S/C8H10O5S.C8H10O3S.CH4/c1-3-12-8(9)6-4-5-7(13-6)14(2,10)11;1-3-10-8(9)6-4-5-7(11-6)12-2;/h4-5H,3H2,1-2H3;4-5H,3H2,1-2H3;1H4
InChIKeyMHNJFPYUGGBHBQ-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.67
Rot. Bonds6

About ethyl 5-methylsulfanylfuran-2-carboxylate;ethyl 5-methylsulfonylfuran-2-carboxylate;methane

ethyl 5-methylsulfanylfuran-2-carboxylate;ethyl 5-methylsulfonylfuran-2-carboxylate;methane (PubChem CID 159568628) has the molecular formula C17H24O8S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl 5-methylsulfanylfuran-2-carboxylate;ethyl 5-methylsulfonylfuran-2-carboxylate;methane.

Molecular Properties

Compound Nameethyl 5-methylsulfanylfuran-2-carboxylate;ethyl 5-methylsulfonylfuran-2-carboxylate;methane
PubChem CID159568628
Molecular FormulaC17H24O8S2
Molecular Weight420.51 g/mol
Exact Mass420.09
IUPAC Nameethyl 5-methylsulfanylfuran-2-carboxylate;ethyl 5-methylsulfonylfuran-2-carboxylate;methane
SMILESC.CCOC(=O)c1ccc(S(C)(=O)=O)o1.CCOC(=O)c1ccc(SC)o1
InChIInChI=1S/C8H10O5S.C8H10O3S.CH4/c1-3-12-8(9)6-4-5-7(13-6)14(2,10)11;1-3-10-8(9)6-4-5-7(11-6)12-2;/h4-5H,3H2,1-2H3;4-5H,3H2,1-2H3;1H4
InChIKeyMHNJFPYUGGBHBQ-UHFFFAOYSA-N
XLogP3.67
TPSA113.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methylsulfanylfuran-2-carboxylate;ethyl 5-methylsulfonylfuran-2-carboxylate;methane?
The IUPAC name of ethyl 5-methylsulfanylfuran-2-carboxylate;ethyl 5-methylsulfonylfuran-2-carboxylate;methane (CID 159568628) is ethyl 5-methylsulfanylfuran-2-carboxylate;ethyl 5-methylsulfonylfuran-2-carboxylate;methane.
What is the SMILES notation for ethyl 5-methylsulfanylfuran-2-carboxylate;ethyl 5-methylsulfonylfuran-2-carboxylate;methane?
The canonical SMILES for ethyl 5-methylsulfanylfuran-2-carboxylate;ethyl 5-methylsulfonylfuran-2-carboxylate;methane is C.CCOC(=O)c1ccc(S(C)(=O)=O)o1.CCOC(=O)c1ccc(SC)o1.
What is the InChIKey of ethyl 5-methylsulfanylfuran-2-carboxylate;ethyl 5-methylsulfonylfuran-2-carboxylate;methane?
The InChIKey is MHNJFPYUGGBHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5S.C8H10O3S.CH4/c1-3-12-8(9)6-4-5-7(13-6)14(2,10)11;1-3-10-8(9)6-4-5-7(11-6)12-2;/h4-5H,3H2,1-2H3;4-5H,3H2,1-2H3;1H4.
What are the key properties of ethyl 5-methylsulfanylfuran-2-carboxylate;ethyl 5-methylsulfonylfuran-2-carboxylate;methane?
ethyl 5-methylsulfanylfuran-2-carboxylate;ethyl 5-methylsulfonylfuran-2-carboxylate;methane has a molecular weight of 420.51 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methylsulfanylfuran-2-carboxylate;ethyl 5-methylsulfonylfuran-2-carboxylate;methane is sourced from PubChem (CID 159568628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).