deuterioethane;methane;3-(4-methylsulfanylphenyl)-4-phenyl-2H-furan-5-one;3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one

C37H38O6S2 — CID 167598957

IUPACdeuterioethane;methane;3-(4-methylsulfanylphenyl)-4-phenyl-2H-furan-5-one;3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
SMILESC.CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1.CSc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1.[2H]CC
InChIInChI=1S/C17H14O4S.C17H14O2S.C2H6.CH4/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13;1-20-14-9-7-12(8-10-14)15-11-19-17(18)16(15)13-5-3-2-4-6-13;1-2;/h2-10H,11H2,1H3;2-10H,11H2,1H3;1-2H3;1H4/i;;1D;
InChIKeyJLRYFVAUOLNXKB-XZVVQQHRSA-N
MW643.85 g/mol
LogP8.10
Rot. Bonds6

About deuterioethane;methane;3-(4-methylsulfanylphenyl)-4-phenyl-2H-furan-5-one;3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one

deuterioethane;methane;3-(4-methylsulfanylphenyl)-4-phenyl-2H-furan-5-one;3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one (PubChem CID 167598957) has the molecular formula C37H38O6S2 and a molecular weight of 643.85 g/mol. Its IUPAC name is deuterioethane;methane;3-(4-methylsulfanylphenyl)-4-phenyl-2H-furan-5-one;3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one.

Molecular Properties

Compound Namedeuterioethane;methane;3-(4-methylsulfanylphenyl)-4-phenyl-2H-furan-5-one;3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
PubChem CID167598957
Molecular FormulaC37H38O6S2
Molecular Weight643.85 g/mol
Exact Mass643.22
IUPAC Namedeuterioethane;methane;3-(4-methylsulfanylphenyl)-4-phenyl-2H-furan-5-one;3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
SMILESC.CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1.CSc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1.[2H]CC
InChIInChI=1S/C17H14O4S.C17H14O2S.C2H6.CH4/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13;1-20-14-9-7-12(8-10-14)15-11-19-17(18)16(15)13-5-3-2-4-6-13;1-2;/h2-10H,11H2,1H3;2-10H,11H2,1H3;1-2H3;1H4/i;;1D;
InChIKeyJLRYFVAUOLNXKB-XZVVQQHRSA-N
XLogP8.10
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.85
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
CID 22148956
3-(4-chlorophenyl)-4-(4-methylsulfanylphenyl)-2H-furan-5-one
CID 11809257
3-[4-(N,S-dimethylsulfonimidoyl)phenyl]-4-phenyl-2H-furan-5-one
CID 53379501
4-(2-methylphenyl)-3-(4-methylsulfanylphenyl)-2H-furan-5-one
CID 142233083
S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate
CID 90202147
N-diazo-4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfonamide
CID 11473296
[2-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenyl] acetate
CID 10406946
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenoxy]oxane-2-carboxylic acid
CID 101079919
3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)-4H-chromene
CID 142639563
4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfinate
CID 67560077
6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene
CID 18933916
3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate
CID 143153532

Frequently Asked Questions

What is the IUPAC name of deuterioethane;methane;3-(4-methylsulfanylphenyl)-4-phenyl-2H-furan-5-one;3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one?
The IUPAC name of deuterioethane;methane;3-(4-methylsulfanylphenyl)-4-phenyl-2H-furan-5-one;3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one (CID 167598957) is deuterioethane;methane;3-(4-methylsulfanylphenyl)-4-phenyl-2H-furan-5-one;3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one.
What is the SMILES notation for deuterioethane;methane;3-(4-methylsulfanylphenyl)-4-phenyl-2H-furan-5-one;3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one?
The canonical SMILES for deuterioethane;methane;3-(4-methylsulfanylphenyl)-4-phenyl-2H-furan-5-one;3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one is C.CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1.CSc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1.[2H]CC.
What is the InChIKey of deuterioethane;methane;3-(4-methylsulfanylphenyl)-4-phenyl-2H-furan-5-one;3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one?
The InChIKey is JLRYFVAUOLNXKB-XZVVQQHRSA-N. The full InChI is InChI=1S/C17H14O4S.C17H14O2S.C2H6.CH4/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13;1-20-14-9-7-12(8-10-14)15-11-19-17(18)16(15)13-5-3-2-4-6-13;1-2;/h2-10H,11H2,1H3;2-10H,11H2,1H3;1-2H3;1H4/i;;1D;.
What are the key properties of deuterioethane;methane;3-(4-methylsulfanylphenyl)-4-phenyl-2H-furan-5-one;3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one?
deuterioethane;methane;3-(4-methylsulfanylphenyl)-4-phenyl-2H-furan-5-one;3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one has a molecular weight of 643.85 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioethane;methane;3-(4-methylsulfanylphenyl)-4-phenyl-2H-furan-5-one;3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one is sourced from PubChem (CID 167598957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).