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

C17H13ClO2S — CID 11809257

IUPAC3-(4-chlorophenyl)-4-(4-methylsulfanylphenyl)-2H-furan-5-one
SMILESCSc1ccc(C2=C(c3ccc(Cl)cc3)COC2=O)cc1
InChIInChI=1S/C17H13ClO2S/c1-21-14-8-4-12(5-9-14)16-15(10-20-17(16)19)11-2-6-13(18)7-3-11/h2-9H,10H2,1H3
InChIKeyYPMBKFSHBYCETG-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.53
Rot. Bonds3

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

3-(4-chlorophenyl)-4-(4-methylsulfanylphenyl)-2H-furan-5-one (PubChem CID 11809257) has the molecular formula C17H13ClO2S and a molecular weight of 316.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-methylsulfanylphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-methylsulfanylphenyl)-2H-furan-5-one
PubChem CID11809257
Molecular FormulaC17H13ClO2S
Molecular Weight316.81 g/mol
Exact Mass316.03
IUPAC Name3-(4-chlorophenyl)-4-(4-methylsulfanylphenyl)-2H-furan-5-one
SMILESCSc1ccc(C2=C(c3ccc(Cl)cc3)COC2=O)cc1
InChIInChI=1S/C17H13ClO2S/c1-21-14-8-4-12(5-9-14)16-15(10-20-17(16)19)11-2-6-13(18)7-3-11/h2-9H,10H2,1H3
InChIKeyYPMBKFSHBYCETG-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.53
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

4-(2-methylphenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one
CID 142233083
4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
CID 22148956
deuterioethane;methane;3-(4-methylsulfanylphenyl)-4-phenyl-2H-furan-5-one;3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
CID 167598957
S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate
CID 90202147
3-(4-fluorophenyl)-4-pyridin-4-yl-2H-furan-5-one
CID 22557516
4-[4-(4-chlorophenyl)-5-oxo-2H-furan-3-yl]-2,5-difluorobenzenesulfonamide
CID 22745672
3-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one
CID 162617833
3-(2-fluorophenyl)-4-(4-methylphenyl)-2H-furan-5-one
CID 118721953
1-chloro-4-methylsulfanylbenzene;methane;methylsulfanylbenzene
CID 160826513
3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate
CID 143153532
3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one
CID 10292154
4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfinate
CID 67560077

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4-methylsulfanylphenyl)-2H-furan-5-one?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-methylsulfanylphenyl)-2H-furan-5-one (CID 11809257) is 3-(4-chlorophenyl)-4-(4-methylsulfanylphenyl)-2H-furan-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-methylsulfanylphenyl)-2H-furan-5-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-methylsulfanylphenyl)-2H-furan-5-one is CSc1ccc(C2=C(c3ccc(Cl)cc3)COC2=O)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-methylsulfanylphenyl)-2H-furan-5-one?
The InChIKey is YPMBKFSHBYCETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO2S/c1-21-14-8-4-12(5-9-14)16-15(10-20-17(16)19)11-2-6-13(18)7-3-11/h2-9H,10H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-(4-methylsulfanylphenyl)-2H-furan-5-one?
3-(4-chlorophenyl)-4-(4-methylsulfanylphenyl)-2H-furan-5-one has a molecular weight of 316.81 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(4-methylsulfanylphenyl)-2H-furan-5-one is sourced from PubChem (CID 11809257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).