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

C16H18O4S — CID 69134482

IUPAC3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2H-furan-5-one
SMILESCSCCC(=O)C1=C(O)C(CCc2ccccc2)OC1=O
InChIInChI=1S/C16H18O4S/c1-21-10-9-12(17)14-15(18)13(20-16(14)19)8-7-11-5-3-2-4-6-11/h2-6,13,18H,7-10H2,1H3
InChIKeyVIHGCAHIZNHHMO-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.68
Rot. Bonds7

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

3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2H-furan-5-one (PubChem CID 69134482) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is 3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2H-furan-5-one
PubChem CID69134482
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2H-furan-5-one
SMILESCSCCC(=O)C1=C(O)C(CCc2ccccc2)OC1=O
InChIInChI=1S/C16H18O4S/c1-21-10-9-12(17)14-15(18)13(20-16(14)19)8-7-11-5-3-2-4-6-11/h2-6,13,18H,7-10H2,1H3
InChIKeyVIHGCAHIZNHHMO-UHFFFAOYSA-N
XLogP2.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.68
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-4-(3-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2H-furan-5-one?
The IUPAC name of 3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2H-furan-5-one (CID 69134482) is 3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2H-furan-5-one.
What is the SMILES notation for 3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2H-furan-5-one?
The canonical SMILES for 3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2H-furan-5-one is CSCCC(=O)C1=C(O)C(CCc2ccccc2)OC1=O.
What is the InChIKey of 3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2H-furan-5-one?
The InChIKey is VIHGCAHIZNHHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-21-10-9-12(17)14-15(18)13(20-16(14)19)8-7-11-5-3-2-4-6-11/h2-6,13,18H,7-10H2,1H3.
What are the key properties of 3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2H-furan-5-one?
3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2H-furan-5-one has a molecular weight of 306.38 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2H-furan-5-one is sourced from PubChem (CID 69134482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).