3-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)furan-2-carboxylic acid

C12H18O4S — CID 107753241

IUPAC3-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)furan-2-carboxylic acid
SMILESCc1cc(CS(=O)C(C)C(C)C)oc1C(=O)O
InChIInChI=1S/C12H18O4S/c1-7(2)9(4)17(15)6-10-5-8(3)11(16-10)12(13)14/h5,7,9H,6H2,1-4H3,(H,13,14)
InChIKeyRLOJRDYJKVKNJT-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.58
Rot. Bonds5

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

3-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)furan-2-carboxylic acid (PubChem CID 107753241) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)furan-2-carboxylic acid
PubChem CID107753241
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name3-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)furan-2-carboxylic acid
SMILESCc1cc(CS(=O)C(C)C(C)C)oc1C(=O)O
InChIInChI=1S/C12H18O4S/c1-7(2)9(4)17(15)6-10-5-8(3)11(16-10)12(13)14/h5,7,9H,6H2,1-4H3,(H,13,14)
InChIKeyRLOJRDYJKVKNJT-UHFFFAOYSA-N
XLogP2.58
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)furan-2-carboxylic acid (CID 107753241) is 3-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)furan-2-carboxylic acid is Cc1cc(CS(=O)C(C)C(C)C)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)furan-2-carboxylic acid?
The InChIKey is RLOJRDYJKVKNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-7(2)9(4)17(15)6-10-5-8(3)11(16-10)12(13)14/h5,7,9H,6H2,1-4H3,(H,13,14).
What are the key properties of 3-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)furan-2-carboxylic acid?
3-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)furan-2-carboxylic acid has a molecular weight of 258.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 107753241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).