methyl 5-[(5-methoxycarbonylfuran-2-yl)methylsulfanylmethyl]furan-2-carboxylate

C14H14O6S — CID 2118663

IUPACmethyl 5-[(5-methoxycarbonylfuran-2-yl)methylsulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSCc2ccc(C(=O)OC)o2)o1
InChIInChI=1S/C14H14O6S/c1-17-13(15)11-5-3-9(19-11)7-21-8-10-4-6-12(20-10)14(16)18-2/h3-6H,7-8H2,1-2H3
InChIKeyVYDDAWXYZSHIDQ-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.88
Rot. Bonds6

About methyl 5-[(5-methoxycarbonylfuran-2-yl)methylsulfanylmethyl]furan-2-carboxylate

methyl 5-[(5-methoxycarbonylfuran-2-yl)methylsulfanylmethyl]furan-2-carboxylate (PubChem CID 2118663) has the molecular formula C14H14O6S and a molecular weight of 310.33 g/mol. Its IUPAC name is methyl 5-[(5-methoxycarbonylfuran-2-yl)methylsulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-methoxycarbonylfuran-2-yl)methylsulfanylmethyl]furan-2-carboxylate
PubChem CID2118663
Molecular FormulaC14H14O6S
Molecular Weight310.33 g/mol
Exact Mass310.05
IUPAC Namemethyl 5-[(5-methoxycarbonylfuran-2-yl)methylsulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSCc2ccc(C(=O)OC)o2)o1
InChIInChI=1S/C14H14O6S/c1-17-13(15)11-5-3-9(19-11)7-21-8-10-4-6-12(20-10)14(16)18-2/h3-6H,7-8H2,1-2H3
InChIKeyVYDDAWXYZSHIDQ-UHFFFAOYSA-N
XLogP2.88
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-methoxycarbonylfuran-2-yl)methylsulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(5-methoxycarbonylfuran-2-yl)methylsulfanylmethyl]furan-2-carboxylate (CID 2118663) is methyl 5-[(5-methoxycarbonylfuran-2-yl)methylsulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(5-methoxycarbonylfuran-2-yl)methylsulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(5-methoxycarbonylfuran-2-yl)methylsulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSCc2ccc(C(=O)OC)o2)o1.
What is the InChIKey of methyl 5-[(5-methoxycarbonylfuran-2-yl)methylsulfanylmethyl]furan-2-carboxylate?
The InChIKey is VYDDAWXYZSHIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6S/c1-17-13(15)11-5-3-9(19-11)7-21-8-10-4-6-12(20-10)14(16)18-2/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 5-[(5-methoxycarbonylfuran-2-yl)methylsulfanylmethyl]furan-2-carboxylate?
methyl 5-[(5-methoxycarbonylfuran-2-yl)methylsulfanylmethyl]furan-2-carboxylate has a molecular weight of 310.33 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-methoxycarbonylfuran-2-yl)methylsulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2118663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).