3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one

C17H20O3S — CID 155416237

IUPAC3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one
SMILESCSc1ccc(C2=C(OCC3CC3)C(=O)OC2(C)C)cc1
InChIInChI=1S/C17H20O3S/c1-17(2)14(12-6-8-13(21-3)9-7-12)15(16(18)20-17)19-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3
InChIKeyZHLSYOYFOQXGSZ-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.88
Rot. Bonds5

About 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one

3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one (PubChem CID 155416237) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one
PubChem CID155416237
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one
SMILESCSc1ccc(C2=C(OCC3CC3)C(=O)OC2(C)C)cc1
InChIInChI=1S/C17H20O3S/c1-17(2)14(12-6-8-13(21-3)9-7-12)15(16(18)20-17)19-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3
InChIKeyZHLSYOYFOQXGSZ-UHFFFAOYSA-N
XLogP3.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one?
The IUPAC name of 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one (CID 155416237) is 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one.
What is the SMILES notation for 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one?
The canonical SMILES for 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one is CSc1ccc(C2=C(OCC3CC3)C(=O)OC2(C)C)cc1.
What is the InChIKey of 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one?
The InChIKey is ZHLSYOYFOQXGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-17(2)14(12-6-8-13(21-3)9-7-12)15(16(18)20-17)19-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one?
3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one has a molecular weight of 304.41 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one is sourced from PubChem (CID 155416237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).