methyl 5-(3-ethylsulfanylpropanoyloxymethyl)-3-methylfuran-2-carboxylate

C13H18O5S — CID 56806325

IUPACmethyl 5-(3-ethylsulfanylpropanoyloxymethyl)-3-methylfuran-2-carboxylate
SMILESCCSCCC(=O)OCc1cc(C)c(C(=O)OC)o1
InChIInChI=1S/C13H18O5S/c1-4-19-6-5-11(14)17-8-10-7-9(2)12(18-10)13(15)16-3/h7H,4-6,8H2,1-3H3
InChIKeyAYXYFTWHSVYEDM-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.56
Rot. Bonds7

About methyl 5-(3-ethylsulfanylpropanoyloxymethyl)-3-methylfuran-2-carboxylate

methyl 5-(3-ethylsulfanylpropanoyloxymethyl)-3-methylfuran-2-carboxylate (PubChem CID 56806325) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 5-(3-ethylsulfanylpropanoyloxymethyl)-3-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-ethylsulfanylpropanoyloxymethyl)-3-methylfuran-2-carboxylate
PubChem CID56806325
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Namemethyl 5-(3-ethylsulfanylpropanoyloxymethyl)-3-methylfuran-2-carboxylate
SMILESCCSCCC(=O)OCc1cc(C)c(C(=O)OC)o1
InChIInChI=1S/C13H18O5S/c1-4-19-6-5-11(14)17-8-10-7-9(2)12(18-10)13(15)16-3/h7H,4-6,8H2,1-3H3
InChIKeyAYXYFTWHSVYEDM-UHFFFAOYSA-N
XLogP2.56
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methylsulfanyl]propanoate
CID 63581586
(2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid
CID 61141253
methyl 5-[[2-(3-bromophenoxy)acetyl]oxymethyl]-3-methylfuran-2-carboxylate
CID 46600947
methyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79528501
hydrazinyl 3-ethylsulfanylpropanoate
CID 66337704
methyl 3-methyl-5-[[2-(4-methylbenzoyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 46600954
methyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79512980
2-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]butanoic acid
CID 105352993
methyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79143155
methyl 5-[[ethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate
CID 60762881
methyl 5-[[(E)-(1-amino-2-phenylethylidene)amino]oxymethyl]-3-methylfuran-2-carboxylate
CID 60548216
methyl 3-methyl-5-[(4-nitrophenoxy)methyl]furan-2-carboxylate
CID 38827514

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-ethylsulfanylpropanoyloxymethyl)-3-methylfuran-2-carboxylate?
The IUPAC name of methyl 5-(3-ethylsulfanylpropanoyloxymethyl)-3-methylfuran-2-carboxylate (CID 56806325) is methyl 5-(3-ethylsulfanylpropanoyloxymethyl)-3-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-(3-ethylsulfanylpropanoyloxymethyl)-3-methylfuran-2-carboxylate?
The canonical SMILES for methyl 5-(3-ethylsulfanylpropanoyloxymethyl)-3-methylfuran-2-carboxylate is CCSCCC(=O)OCc1cc(C)c(C(=O)OC)o1.
What is the InChIKey of methyl 5-(3-ethylsulfanylpropanoyloxymethyl)-3-methylfuran-2-carboxylate?
The InChIKey is AYXYFTWHSVYEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-4-19-6-5-11(14)17-8-10-7-9(2)12(18-10)13(15)16-3/h7H,4-6,8H2,1-3H3.
What are the key properties of methyl 5-(3-ethylsulfanylpropanoyloxymethyl)-3-methylfuran-2-carboxylate?
methyl 5-(3-ethylsulfanylpropanoyloxymethyl)-3-methylfuran-2-carboxylate has a molecular weight of 286.35 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-ethylsulfanylpropanoyloxymethyl)-3-methylfuran-2-carboxylate is sourced from PubChem (CID 56806325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).