3-hydroxy-2-(2-methylsulfanylpropyl)-4-(4-phenylbutanoyl)-2H-furan-5-one

C18H22O4S — CID 69136101

IUPAC3-hydroxy-2-(2-methylsulfanylpropyl)-4-(4-phenylbutanoyl)-2H-furan-5-one
SMILESCSC(C)CC1OC(=O)C(C(=O)CCCc2ccccc2)=C1O
InChIInChI=1S/C18H22O4S/c1-12(23-2)11-15-17(20)16(18(21)22-15)14(19)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12,15,20H,6,9-11H2,1-2H3
InChIKeyJRWRFPJYQRZDHI-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.46
Rot. Bonds8

About 3-hydroxy-2-(2-methylsulfanylpropyl)-4-(4-phenylbutanoyl)-2H-furan-5-one

3-hydroxy-2-(2-methylsulfanylpropyl)-4-(4-phenylbutanoyl)-2H-furan-5-one (PubChem CID 69136101) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-hydroxy-2-(2-methylsulfanylpropyl)-4-(4-phenylbutanoyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-hydroxy-2-(2-methylsulfanylpropyl)-4-(4-phenylbutanoyl)-2H-furan-5-one
PubChem CID69136101
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name3-hydroxy-2-(2-methylsulfanylpropyl)-4-(4-phenylbutanoyl)-2H-furan-5-one
SMILESCSC(C)CC1OC(=O)C(C(=O)CCCc2ccccc2)=C1O
InChIInChI=1S/C18H22O4S/c1-12(23-2)11-15-17(20)16(18(21)22-15)14(19)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12,15,20H,6,9-11H2,1-2H3
InChIKeyJRWRFPJYQRZDHI-UHFFFAOYSA-N
XLogP3.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.46
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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Related Compounds

3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2H-furan-5-one
CID 69134482
3-hydroxy-2-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-2H-furan-5-one
CID 69136179
4-(4-cyclohexylbutanoyl)-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one
CID 69135273
4-(2-cyclohexylacetyl)-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one
CID 69135149
1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one
CID 114969898
4-[2-(9H-fluoren-9-yl)acetyl]-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one
CID 69135143
5-(2-methylsulfanylpropyl)-3-(2-phenylacetyl)oxolane-2,4-dione
CID 11185843
1-(2-methylphenyl)-4-phenylbutan-1-one
CID 62621150
4-phenyl-1-(5-propan-2-yloxy-3-pyridinyl)butan-1-one
CID 105124809
1-(2,6-dihydroxyphenyl)-4-phenylbutan-1-one
CID 140936056
1-(2-methylsulfanylphenyl)-3-phenylpropan-1-one
CID 24725579
5-phenylpentan-2-one
CID 16701

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-methylsulfanylpropyl)-4-(4-phenylbutanoyl)-2H-furan-5-one?
The IUPAC name of 3-hydroxy-2-(2-methylsulfanylpropyl)-4-(4-phenylbutanoyl)-2H-furan-5-one (CID 69136101) is 3-hydroxy-2-(2-methylsulfanylpropyl)-4-(4-phenylbutanoyl)-2H-furan-5-one.
What is the SMILES notation for 3-hydroxy-2-(2-methylsulfanylpropyl)-4-(4-phenylbutanoyl)-2H-furan-5-one?
The canonical SMILES for 3-hydroxy-2-(2-methylsulfanylpropyl)-4-(4-phenylbutanoyl)-2H-furan-5-one is CSC(C)CC1OC(=O)C(C(=O)CCCc2ccccc2)=C1O.
What is the InChIKey of 3-hydroxy-2-(2-methylsulfanylpropyl)-4-(4-phenylbutanoyl)-2H-furan-5-one?
The InChIKey is JRWRFPJYQRZDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S/c1-12(23-2)11-15-17(20)16(18(21)22-15)14(19)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12,15,20H,6,9-11H2,1-2H3.
What are the key properties of 3-hydroxy-2-(2-methylsulfanylpropyl)-4-(4-phenylbutanoyl)-2H-furan-5-one?
3-hydroxy-2-(2-methylsulfanylpropyl)-4-(4-phenylbutanoyl)-2H-furan-5-one has a molecular weight of 334.44 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-methylsulfanylpropyl)-4-(4-phenylbutanoyl)-2H-furan-5-one is sourced from PubChem (CID 69136101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).