5-(butylsulfinylmethyl)-2-methylfuran-3-carboxylic acid

C11H16O4S — CID 61302575

IUPAC5-(butylsulfinylmethyl)-2-methylfuran-3-carboxylic acid
SMILESCCCCS(=O)Cc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C11H16O4S/c1-3-4-5-16(14)7-9-6-10(11(12)13)8(2)15-9/h6H,3-5,7H2,1-2H3,(H,12,13)
InChIKeyCREDSIIMORSGLY-UHFFFAOYSA-N
MW244.31 g/mol
LogP2.34
Rot. Bonds6

About 5-(butylsulfinylmethyl)-2-methylfuran-3-carboxylic acid

5-(butylsulfinylmethyl)-2-methylfuran-3-carboxylic acid (PubChem CID 61302575) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 5-(butylsulfinylmethyl)-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-(butylsulfinylmethyl)-2-methylfuran-3-carboxylic acid
PubChem CID61302575
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name5-(butylsulfinylmethyl)-2-methylfuran-3-carboxylic acid
SMILESCCCCS(=O)Cc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C11H16O4S/c1-3-4-5-16(14)7-9-6-10(11(12)13)8(2)15-9/h6H,3-5,7H2,1-2H3,(H,12,13)
InChIKeyCREDSIIMORSGLY-UHFFFAOYSA-N
XLogP2.34
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid
CID 107753395
2-methyl-5-(pentylsulfonylmethyl)furan-3-carboxylic acid
CID 107746590
2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
CID 844972
5-[(2,4-difluorophenyl)sulfinylmethyl]-2-methylfuran-3-carboxylic acid
CID 61301976
5-[(2,5-difluorophenyl)sulfinylmethyl]-2-methylfuran-3-carboxylic acid
CID 61304372
5-[[(2-butoxyacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226536
5-[(2-ethylhexylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107816717
5-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226813
2-methyl-5-[(methylsulfamoylamino)methyl]furan-3-carboxylic acid
CID 114805755
5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
CID 107770104
2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103230898
5-[[[2-(butanoylamino)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222497

Frequently Asked Questions

What is the IUPAC name of 5-(butylsulfinylmethyl)-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-(butylsulfinylmethyl)-2-methylfuran-3-carboxylic acid (CID 61302575) is 5-(butylsulfinylmethyl)-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-(butylsulfinylmethyl)-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-(butylsulfinylmethyl)-2-methylfuran-3-carboxylic acid is CCCCS(=O)Cc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 5-(butylsulfinylmethyl)-2-methylfuran-3-carboxylic acid?
The InChIKey is CREDSIIMORSGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-3-4-5-16(14)7-9-6-10(11(12)13)8(2)15-9/h6H,3-5,7H2,1-2H3,(H,12,13).
What are the key properties of 5-(butylsulfinylmethyl)-2-methylfuran-3-carboxylic acid?
5-(butylsulfinylmethyl)-2-methylfuran-3-carboxylic acid has a molecular weight of 244.31 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylsulfinylmethyl)-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 61302575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).