5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid

C11H16O4S — CID 66105718

IUPAC5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CSCC(C)CO)cc1C(=O)O
InChIInChI=1S/C11H16O4S/c1-7(4-12)5-16-6-9-3-10(11(13)14)8(2)15-9/h3,7,12H,4-6H2,1-2H3,(H,13,14)
InChIKeyHSFPYHYCRBXQTG-UHFFFAOYSA-N
MW244.31 g/mol
LogP2.15
Rot. Bonds6

About 5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid

5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid (PubChem CID 66105718) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
PubChem CID66105718
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CSCC(C)CO)cc1C(=O)O
InChIInChI=1S/C11H16O4S/c1-7(4-12)5-16-6-9-3-10(11(13)14)8(2)15-9/h3,7,12H,4-6H2,1-2H3,(H,13,14)
InChIKeyHSFPYHYCRBXQTG-UHFFFAOYSA-N
XLogP2.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
CID 107770104
2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid
CID 135253629
2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
CID 844972
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43618208
5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
CID 66225112
5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 113222013
5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid
CID 66104988
5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
CID 79682253
5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416917
3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 77112725
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

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid (CID 66105718) is 5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CSCC(C)CO)cc1C(=O)O.
What is the InChIKey of 5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is HSFPYHYCRBXQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-7(4-12)5-16-6-9-3-10(11(13)14)8(2)15-9/h3,7,12H,4-6H2,1-2H3,(H,13,14).
What are the key properties of 5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 244.31 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 66105718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).