5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid

C11H16O4S — CID 107770104

IUPAC5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CSC(C)C(C)O)cc1C(=O)O
InChIInChI=1S/C11H16O4S/c1-6(12)8(3)16-5-9-4-10(11(13)14)7(2)15-9/h4,6,8,12H,5H2,1-3H3,(H,13,14)
InChIKeyUBTXFMRZXUCNBH-UHFFFAOYSA-N
MW244.31 g/mol
LogP2.29
Rot. Bonds5

About 5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid

5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid (PubChem CID 107770104) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
PubChem CID107770104
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CSC(C)C(C)O)cc1C(=O)O
InChIInChI=1S/C11H16O4S/c1-6(12)8(3)16-5-9-4-10(11(13)14)7(2)15-9/h4,6,8,12H,5H2,1-3H3,(H,13,14)
InChIKeyUBTXFMRZXUCNBH-UHFFFAOYSA-N
XLogP2.29
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
CID 66225112
2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
CID 844972
5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 66105718
4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 107770126
2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid
CID 135253629
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43618208
5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416917
5-(butan-2-ylsulfanylmethyl)-2-methylfuran-3-carbohydrazide
CID 63580274
5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 113222013
2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid
CID 43477425
2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 43570316
5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222346

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid (CID 107770104) is 5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid is Cc1oc(CSC(C)C(C)O)cc1C(=O)O.
What is the InChIKey of 5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid?
The InChIKey is UBTXFMRZXUCNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-6(12)8(3)16-5-9-4-10(11(13)14)7(2)15-9/h4,6,8,12H,5H2,1-3H3,(H,13,14).
What are the key properties of 5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid?
5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid has a molecular weight of 244.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 107770104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).