5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid

C12H18O3S — CID 107746259

IUPAC5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSC(C)C(C)C
InChIInChI=1S/C12H18O3S/c1-7(2)9(4)16-6-10-5-11(12(13)14)15-8(10)3/h5,7,9H,6H2,1-4H3,(H,13,14)
InChIKeyDSJZUUSJXHJXEG-UHFFFAOYSA-N
MW242.34 g/mol
LogP3.56
Rot. Bonds5

About 5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid

5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid (PubChem CID 107746259) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid
PubChem CID107746259
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSC(C)C(C)C
InChIInChI=1S/C12H18O3S/c1-7(2)9(4)16-6-10-5-11(12(13)14)15-8(10)3/h5,7,9H,6H2,1-4H3,(H,13,14)
InChIKeyDSJZUUSJXHJXEG-UHFFFAOYSA-N
XLogP3.56
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 107770126
4-(4-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 66104366
4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 21231587
4-(2,3-dihydroxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 79683440
4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 121230520
4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 22687747
5-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 62884052
4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 79143661
4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 55054156
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 106350966
4-[(3-acetyl-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 90126077
4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 79511384

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid (CID 107746259) is 5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1CSC(C)C(C)C.
What is the InChIKey of 5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid?
The InChIKey is DSJZUUSJXHJXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-7(2)9(4)16-6-10-5-11(12(13)14)15-8(10)3/h5,7,9H,6H2,1-4H3,(H,13,14).
What are the key properties of 5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid?
5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid has a molecular weight of 242.34 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 107746259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).