2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid

C14H14O4S — CID 63647950

IUPAC2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid
SMILESCSc1ccccc1OCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C14H14O4S/c1-9-11(14(15)16)7-10(18-9)8-17-12-5-3-4-6-13(12)19-2/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyNNVKFHBWMHHQTE-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.59
Rot. Bonds5

About 2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid

2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid (PubChem CID 63647950) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid
PubChem CID63647950
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid
SMILESCSc1ccccc1OCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C14H14O4S/c1-9-11(14(15)16)7-10(18-9)8-17-12-5-3-4-6-13(12)19-2/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyNNVKFHBWMHHQTE-UHFFFAOYSA-N
XLogP3.59
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 43476801
2-methyl-5-[(2-propoxyphenoxy)methyl]furan-3-carboxylic acid
CID 43477195
2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394449
5-[(2,5-dimethylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 43477171
5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 63213037
N-[[3-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-2-yl]methyl]ethanamine
CID 63649074
N-[[2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-yl]methyl]propan-2-amine
CID 63647388
2-methyl-5-[(3-methylphenoxy)methyl]furan-3-carboxylic acid
CID 43477174
2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoic acid
CID 104825491
5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63649744
5-[(2-iodophenoxy)methyl]-2-methylfuran-3-carbohydrazide
CID 63569641
5-[(3-carbamoylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 43477198

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid (CID 63647950) is 2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid is CSc1ccccc1OCc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid?
The InChIKey is NNVKFHBWMHHQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-9-11(14(15)16)7-10(18-9)8-17-12-5-3-4-6-13(12)19-2/h3-7H,8H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid?
2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 63647950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).