5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid

C15H16O5S — CID 63943541

IUPAC5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid
SMILESCOc1cc(C)c(CSc2ccc(C(=O)O)o2)cc1OC
InChIInChI=1S/C15H16O5S/c1-9-6-12(18-2)13(19-3)7-10(9)8-21-14-5-4-11(20-14)15(16)17/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyPIOAKYOTVTWJRI-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.60
Rot. Bonds6

About 5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid

5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid (PubChem CID 63943541) has the molecular formula C15H16O5S and a molecular weight of 308.36 g/mol. Its IUPAC name is 5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid
PubChem CID63943541
Molecular FormulaC15H16O5S
Molecular Weight308.36 g/mol
Exact Mass308.07
IUPAC Name5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid
SMILESCOc1cc(C)c(CSc2ccc(C(=O)O)o2)cc1OC
InChIInChI=1S/C15H16O5S/c1-9-6-12(18-2)13(19-3)7-10(9)8-21-14-5-4-11(20-14)15(16)17/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyPIOAKYOTVTWJRI-UHFFFAOYSA-N
XLogP3.60
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]furan-2-carboxylic acid
CID 120690586
5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid
CID 63942980
5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]furan-2-carboxylic acid
CID 63942166
5-[(3,4-difluorophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 82918314
5-(2-aminoethylsulfanyl)furan-2-carboxylic acid
CID 63942556
5-[2-(2-methoxyphenyl)ethyl]furan-2-carboxylic acid
CID 23148945
5-[2-(4-methoxyphenoxy)ethylsulfanyl]furan-2-carboxylic acid
CID 63942993
5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943923
5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid
CID 66104193
2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 7861348
5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride
CID 146324619
5-pentylsulfanylfuran-2-carboxylic acid
CID 21162492

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid (CID 63943541) is 5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid is COc1cc(C)c(CSc2ccc(C(=O)O)o2)cc1OC.
What is the InChIKey of 5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid?
The InChIKey is PIOAKYOTVTWJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5S/c1-9-6-12(18-2)13(19-3)7-10(9)8-21-14-5-4-11(20-14)15(16)17/h4-7H,8H2,1-3H3,(H,16,17).
What are the key properties of 5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid?
5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid is sourced from PubChem (CID 63943541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).