3-hydroxy-2-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-2H-furan-5-one

C12H18O4S — CID 69136179

IUPAC3-hydroxy-2-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-2H-furan-5-one
SMILESCSCCC(=O)C1=C(O)C(CC(C)C)OC1=O
InChIInChI=1S/C12H18O4S/c1-7(2)6-9-11(14)10(12(15)16-9)8(13)4-5-17-3/h7,9,14H,4-6H2,1-3H3
InChIKeyXKXFLINBZWZXGC-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.09
Rot. Bonds6

About 3-hydroxy-2-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-2H-furan-5-one

3-hydroxy-2-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-2H-furan-5-one (PubChem CID 69136179) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-hydroxy-2-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-hydroxy-2-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-2H-furan-5-one
PubChem CID69136179
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name3-hydroxy-2-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-2H-furan-5-one
SMILESCSCCC(=O)C1=C(O)C(CC(C)C)OC1=O
InChIInChI=1S/C12H18O4S/c1-7(2)6-9-11(14)10(12(15)16-9)8(13)4-5-17-3/h7,9,14H,4-6H2,1-3H3
InChIKeyXKXFLINBZWZXGC-UHFFFAOYSA-N
XLogP2.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-2H-furan-5-one?
The IUPAC name of 3-hydroxy-2-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-2H-furan-5-one (CID 69136179) is 3-hydroxy-2-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-2H-furan-5-one.
What is the SMILES notation for 3-hydroxy-2-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-2H-furan-5-one?
The canonical SMILES for 3-hydroxy-2-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-2H-furan-5-one is CSCCC(=O)C1=C(O)C(CC(C)C)OC1=O.
What is the InChIKey of 3-hydroxy-2-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-2H-furan-5-one?
The InChIKey is XKXFLINBZWZXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-7(2)6-9-11(14)10(12(15)16-9)8(13)4-5-17-3/h7,9,14H,4-6H2,1-3H3.
What are the key properties of 3-hydroxy-2-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-2H-furan-5-one?
3-hydroxy-2-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-2H-furan-5-one has a molecular weight of 258.34 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-2H-furan-5-one is sourced from PubChem (CID 69136179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).