(3R)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one

C23H20O3S — CID 1047737

IUPAC(3R)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one
SMILESCc1ccc(C(=O)C[C@@H](Sc2ccccc2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H20O3S/c1-16-7-9-17(10-8-16)20(24)14-23(27-19-5-3-2-4-6-19)18-11-12-21-22(13-18)26-15-25-21/h2-13,23H,14-15H2,1H3/t23-/m1/s1
InChIKeyGELILZWAFUBULU-HSZRJFAPSA-N
MW376.48 g/mol
LogP5.83
Rot. Bonds6

About (3R)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one

(3R)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one (PubChem CID 1047737) has the molecular formula C23H20O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is (3R)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one
PubChem CID1047737
Molecular FormulaC23H20O3S
Molecular Weight376.48 g/mol
Exact Mass376.11
IUPAC Name(3R)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one
SMILESCc1ccc(C(=O)C[C@@H](Sc2ccccc2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H20O3S/c1-16-7-9-17(10-8-16)20(24)14-23(27-19-5-3-2-4-6-19)18-11-12-21-22(13-18)26-15-25-21/h2-13,23H,14-15H2,1H3/t23-/m1/s1
InChIKeyGELILZWAFUBULU-HSZRJFAPSA-N
XLogP5.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one
CID 4187359
2-(1,3-benzodioxol-5-yloxy)-1-(4-methylphenyl)ethanone
CID 38114433
1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone
CID 47356559
(2S,3R)-3-amino-4-(1,3-benzodioxol-5-yl)-4-oxo-2-phenylsulfanylbutanoic acid
CID 101418699
1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one
CID 150018494
1-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)heptan-3-one
CID 154714518
2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile
CID 10542761
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate
CID 40565105
1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone
CID 62030981
5-[(E)-3-(4-methylphenyl)sulfanyl-3-phenylprop-1-enyl]-1,3-benzodioxole
CID 135011353
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11279957

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one?
The IUPAC name of (3R)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one (CID 1047737) is (3R)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for (3R)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one?
The canonical SMILES for (3R)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one is Cc1ccc(C(=O)C[C@@H](Sc2ccccc2)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (3R)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one?
The InChIKey is GELILZWAFUBULU-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H20O3S/c1-16-7-9-17(10-8-16)20(24)14-23(27-19-5-3-2-4-6-19)18-11-12-21-22(13-18)26-15-25-21/h2-13,23H,14-15H2,1H3/t23-/m1/s1.
What are the key properties of (3R)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one?
(3R)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one has a molecular weight of 376.48 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 1047737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).