4-(2-methylphenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one

C18H16O2S — CID 142233083

IUPAC4-(2-methylphenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one
SMILESCSc1ccc(C2=C(c3ccccc3C)C(=O)OC2)cc1
InChIInChI=1S/C18H16O2S/c1-12-5-3-4-6-15(12)17-16(11-20-18(17)19)13-7-9-14(21-2)10-8-13/h3-10H,11H2,1-2H3
InChIKeyDVHVMCKLRPGVEO-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.18
Rot. Bonds3

About 4-(2-methylphenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one

4-(2-methylphenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one (PubChem CID 142233083) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-(2-methylphenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-(2-methylphenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one
PubChem CID142233083
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Name4-(2-methylphenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one
SMILESCSc1ccc(C2=C(c3ccccc3C)C(=O)OC2)cc1
InChIInChI=1S/C18H16O2S/c1-12-5-3-4-6-15(12)17-16(11-20-18(17)19)13-7-9-14(21-2)10-8-13/h3-10H,11H2,1-2H3
InChIKeyDVHVMCKLRPGVEO-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-4-(4-methylsulfanylphenyl)-2H-furan-5-one
CID 11809257
deuterioethane;methane;3-(4-methylsulfanylphenyl)-4-phenyl-2H-furan-5-one;3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
CID 167598957
3-(2-fluorophenyl)-4-(4-methylphenyl)-2H-furan-5-one
CID 118721953
S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate
CID 90202147
3-(4-fluorophenyl)-4-(2-nitrophenyl)-2H-furan-5-one
CID 2346702
3-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one
CID 162617833
4-(3-methyl-4-methylsulfanylphenyl)-3-(3-methyl-4-methylsulfonylphenyl)-2H-furan-5-one
CID 10178375
3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate
CID 143153532
[2-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenyl] acetate
CID 10406946
1-methylsulfanyl-4-(2-phenylcyclopenten-1-yl)benzene
CID 22917345
3-(4-fluorophenyl)-4-pyridin-4-yl-2H-furan-5-one
CID 22557516
3-(3,4-dimethoxyphenyl)-4-naphthalen-1-yl-2H-furan-5-one
CID 125282222

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one?
The IUPAC name of 4-(2-methylphenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one (CID 142233083) is 4-(2-methylphenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one.
What is the SMILES notation for 4-(2-methylphenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one?
The canonical SMILES for 4-(2-methylphenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one is CSc1ccc(C2=C(c3ccccc3C)C(=O)OC2)cc1.
What is the InChIKey of 4-(2-methylphenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one?
The InChIKey is DVHVMCKLRPGVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2S/c1-12-5-3-4-6-15(12)17-16(11-20-18(17)19)13-7-9-14(21-2)10-8-13/h3-10H,11H2,1-2H3.
What are the key properties of 4-(2-methylphenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one?
4-(2-methylphenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one has a molecular weight of 296.39 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one is sourced from PubChem (CID 142233083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).