5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid

C9H12O4S — CID 66104193

IUPAC5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid
SMILESCC(CO)CSc1ccc(C(=O)O)o1
InChIInChI=1S/C9H12O4S/c1-6(4-10)5-14-8-3-2-7(13-8)9(11)12/h2-3,6,10H,4-5H2,1H3,(H,11,12)
InChIKeyGAIHNRAUYGNQAW-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.70
Rot. Bonds5

About 5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid

5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid (PubChem CID 66104193) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is 5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid
PubChem CID66104193
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid
SMILESCC(CO)CSc1ccc(C(=O)O)o1
InChIInChI=1S/C9H12O4S/c1-6(4-10)5-14-8-3-2-7(13-8)9(11)12/h2-3,6,10H,4-5H2,1H3,(H,11,12)
InChIKeyGAIHNRAUYGNQAW-UHFFFAOYSA-N
XLogP1.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-hydroxy-3-propan-2-yloxypropyl)sulfanylfuran-2-carboxylic acid
CID 63987361
5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941977
5-(3-ethoxy-2-hydroxypropyl)sulfanylfuran-2-carboxylic acid
CID 63943925
5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941798
5-(2-aminoethylsulfanyl)furan-2-carboxylic acid
CID 63942556
5-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941429
5-pentylsulfanylfuran-2-carboxylic acid
CID 21162492
5-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylfuran-2-carboxylic acid
CID 63943347
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid
CID 66104410
5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid
CID 66044939
5-decylsulfanylfuran-2-carboxylic acid
CID 21327068
5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63942948

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid (CID 66104193) is 5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid is CC(CO)CSc1ccc(C(=O)O)o1.
What is the InChIKey of 5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid?
The InChIKey is GAIHNRAUYGNQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c1-6(4-10)5-14-8-3-2-7(13-8)9(11)12/h2-3,6,10H,4-5H2,1H3,(H,11,12).
What are the key properties of 5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid?
5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid has a molecular weight of 216.26 g/mol, XLogP of 1.70, 5 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)sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 66104193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).