2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid

C13H14O4S — CID 135253629

IUPAC2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid
SMILESCc1ccc(CSCc2cc(C(=O)O)c(C)o2)o1
InChIInChI=1S/C13H14O4S/c1-8-3-4-10(16-8)6-18-7-11-5-12(13(14)15)9(2)17-11/h3-5H,6-7H2,1-2H3,(H,14,15)
InChIKeyUDTUFPYMXXDCAC-UHFFFAOYSA-N
MW266.32 g/mol
LogP3.62
Rot. Bonds5

About 2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid

2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid (PubChem CID 135253629) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid
PubChem CID135253629
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid
SMILESCc1ccc(CSCc2cc(C(=O)O)c(C)o2)o1
InChIInChI=1S/C13H14O4S/c1-8-3-4-10(16-8)6-18-7-11-5-12(13(14)15)9(2)17-11/h3-5H,6-7H2,1-2H3,(H,14,15)
InChIKeyUDTUFPYMXXDCAC-UHFFFAOYSA-N
XLogP3.62
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 113222013
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43618208
5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 66105718
5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416939
5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416917
5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 79511165
5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
CID 107770104
5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416948
2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
CID 844972
2-methyl-5-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]furan-3-carboxylic acid
CID 61024579
5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416943
5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
CID 66225112

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid (CID 135253629) is 2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid is Cc1ccc(CSCc2cc(C(=O)O)c(C)o2)o1.
What is the InChIKey of 2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is UDTUFPYMXXDCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-8-3-4-10(16-8)6-18-7-11-5-12(13(14)15)9(2)17-11/h3-5H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid?
2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid has a molecular weight of 266.32 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 135253629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).