1-[(R)-(4-methylphenyl)sulfinyl]-4-[2-[4-[(R)-(4-methylphenyl)sulfinyl]-3-oxobutyl]-1,3-dioxolan-2-yl]butan-2-one

C25H30O6S2 — CID 10097114

IUPAC1-[(R)-(4-methylphenyl)sulfinyl]-4-[2-[4-[(R)-(4-methylphenyl)sulfinyl]-3-oxobutyl]-1,3-dioxolan-2-yl]butan-2-one
SMILESCc1ccc([S@](=O)CC(=O)CCC2(CCC(=O)C[S@@](=O)c3ccc(C)cc3)OCCO2)cc1
InChIInChI=1S/C25H30O6S2/c1-19-3-7-23(8-4-19)32(28)17-21(26)11-13-25(30-15-16-31-25)14-12-22(27)18-33(29)24-9-5-20(2)6-10-24/h3-10H,11-18H2,1-2H3/t32-,33-/m1/s1
InChIKeyPVIKKJVXBQDASB-CZNDPXEESA-N
MW490.64 g/mol
LogP3.66
Rot. Bonds12

About 1-[(R)-(4-methylphenyl)sulfinyl]-4-[2-[4-[(R)-(4-methylphenyl)sulfinyl]-3-oxobutyl]-1,3-dioxolan-2-yl]butan-2-one

1-[(R)-(4-methylphenyl)sulfinyl]-4-[2-[4-[(R)-(4-methylphenyl)sulfinyl]-3-oxobutyl]-1,3-dioxolan-2-yl]butan-2-one (PubChem CID 10097114) has the molecular formula C25H30O6S2 and a molecular weight of 490.64 g/mol. Its IUPAC name is 1-[(R)-(4-methylphenyl)sulfinyl]-4-[2-[4-[(R)-(4-methylphenyl)sulfinyl]-3-oxobutyl]-1,3-dioxolan-2-yl]butan-2-one.

Molecular Properties

Compound Name1-[(R)-(4-methylphenyl)sulfinyl]-4-[2-[4-[(R)-(4-methylphenyl)sulfinyl]-3-oxobutyl]-1,3-dioxolan-2-yl]butan-2-one
PubChem CID10097114
Molecular FormulaC25H30O6S2
Molecular Weight490.64 g/mol
Exact Mass490.15
IUPAC Name1-[(R)-(4-methylphenyl)sulfinyl]-4-[2-[4-[(R)-(4-methylphenyl)sulfinyl]-3-oxobutyl]-1,3-dioxolan-2-yl]butan-2-one
SMILESCc1ccc([S@](=O)CC(=O)CCC2(CCC(=O)C[S@@](=O)c3ccc(C)cc3)OCCO2)cc1
InChIInChI=1S/C25H30O6S2/c1-19-3-7-23(8-4-19)32(28)17-21(26)11-13-25(30-15-16-31-25)14-12-22(27)18-33(29)24-9-5-20(2)6-10-24/h3-10H,11-18H2,1-2H3/t32-,33-/m1/s1
InChIKeyPVIKKJVXBQDASB-CZNDPXEESA-N
XLogP3.66
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(R)-(4-methylphenyl)sulfinyl]-4-[2-[4-[(R)-(4-methylphenyl)sulfinyl]-3-oxobutyl]-1,3-dioxolan-2-yl]butan-2-one with MolForge

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Related Compounds

9-(2-Phenylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 394586
9-[2,2-Bis(phenylsulfanyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394588
9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
7-[2-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 86052393
8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 134971579
4-(1,3-Dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one
CID 10979362
5-(4-Methylbenzene-1-sulfinyl)-4-(2-phenylethyl)oxolan-2-one
CID 71427356
8-[2-(4-Methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane
CID 71503841
O-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate
CID 101250316
Methyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfonylphenylacetate
CID 20197410
Methyl 2-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylsulfanyl]phenyl]acetate
CID 20197483
Methyl 2-[4-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propylsulfanyl]phenyl]acetate
CID 20197550

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4-methylphenyl)sulfinyl]-4-[2-[4-[(R)-(4-methylphenyl)sulfinyl]-3-oxobutyl]-1,3-dioxolan-2-yl]butan-2-one?
The IUPAC name of 1-[(R)-(4-methylphenyl)sulfinyl]-4-[2-[4-[(R)-(4-methylphenyl)sulfinyl]-3-oxobutyl]-1,3-dioxolan-2-yl]butan-2-one (CID 10097114) is 1-[(R)-(4-methylphenyl)sulfinyl]-4-[2-[4-[(R)-(4-methylphenyl)sulfinyl]-3-oxobutyl]-1,3-dioxolan-2-yl]butan-2-one.
What is the SMILES notation for 1-[(R)-(4-methylphenyl)sulfinyl]-4-[2-[4-[(R)-(4-methylphenyl)sulfinyl]-3-oxobutyl]-1,3-dioxolan-2-yl]butan-2-one?
The canonical SMILES for 1-[(R)-(4-methylphenyl)sulfinyl]-4-[2-[4-[(R)-(4-methylphenyl)sulfinyl]-3-oxobutyl]-1,3-dioxolan-2-yl]butan-2-one is Cc1ccc([S@](=O)CC(=O)CCC2(CCC(=O)C[S@@](=O)c3ccc(C)cc3)OCCO2)cc1.
What is the InChIKey of 1-[(R)-(4-methylphenyl)sulfinyl]-4-[2-[4-[(R)-(4-methylphenyl)sulfinyl]-3-oxobutyl]-1,3-dioxolan-2-yl]butan-2-one?
The InChIKey is PVIKKJVXBQDASB-CZNDPXEESA-N. The full InChI is InChI=1S/C25H30O6S2/c1-19-3-7-23(8-4-19)32(28)17-21(26)11-13-25(30-15-16-31-25)14-12-22(27)18-33(29)24-9-5-20(2)6-10-24/h3-10H,11-18H2,1-2H3/t32-,33-/m1/s1.
What are the key properties of 1-[(R)-(4-methylphenyl)sulfinyl]-4-[2-[4-[(R)-(4-methylphenyl)sulfinyl]-3-oxobutyl]-1,3-dioxolan-2-yl]butan-2-one?
1-[(R)-(4-methylphenyl)sulfinyl]-4-[2-[4-[(R)-(4-methylphenyl)sulfinyl]-3-oxobutyl]-1,3-dioxolan-2-yl]butan-2-one has a molecular weight of 490.64 g/mol, XLogP of 3.66, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(4-methylphenyl)sulfinyl]-4-[2-[4-[(R)-(4-methylphenyl)sulfinyl]-3-oxobutyl]-1,3-dioxolan-2-yl]butan-2-one is sourced from PubChem (CID 10097114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).