4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one

C17H24O4S — CID 10520037

IUPAC4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
SMILESCc1ccc([S@](=O)CC(=O)CCC2COC(C)(C)OC2)cc1
InChIInChI=1S/C17H24O4S/c1-13-4-8-16(9-5-13)22(19)12-15(18)7-6-14-10-20-17(2,3)21-11-14/h4-5,8-9,14H,6-7,10-12H2,1-3H3/t22-/m1/s1
InChIKeyUFEIKRRJZCISEV-JOCHJYFZSA-N
MW324.44 g/mol
LogP2.85
Rot. Bonds6

About 4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one

4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one (PubChem CID 10520037) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is 4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one.

Molecular Properties

Compound Name4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
PubChem CID10520037
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
SMILESCc1ccc([S@](=O)CC(=O)CCC2COC(C)(C)OC2)cc1
InChIInChI=1S/C17H24O4S/c1-13-4-8-16(9-5-13)22(19)12-15(18)7-6-14-10-20-17(2,3)21-11-14/h4-5,8-9,14H,6-7,10-12H2,1-3H3/t22-/m1/s1
InChIKeyUFEIKRRJZCISEV-JOCHJYFZSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[(S)-(4-methylphenyl)sulfinyl]-5-oxohexanoate
CID 14889052
(5S,6S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane
CID 9973667
ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
CID 11335894
(5S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane
CID 134880378
(2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one
CID 139043667
4-(1,3-Dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one
CID 10979362
(4R,5S)-4-[(2R)-1-(benzenesulfinyl)propan-2-yl]-5-ethyl-2,2-dimethyl-1,3-dioxane
CID 10990549
(4R,5R)-4-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylmethyl]oxan-2-one
CID 14932625
1-[(4-Methylphenyl)sulfinylmethyl]-2,6-dioxabicyclo[2.2.2]octane
CID 85239932
4-Methylbenzenesulfonate;1-(1,4-oxathian-4-ium-4-yl)hexan-2-one
CID 18547942
Methyl 2-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methylsulfinyl]phenyl]acetate
CID 20197477
Methyl 2-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methylsulfonyl]phenyl]acetate
CID 20197635

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
The IUPAC name of 4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one (CID 10520037) is 4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one.
What is the SMILES notation for 4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
The canonical SMILES for 4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one is Cc1ccc([S@](=O)CC(=O)CCC2COC(C)(C)OC2)cc1.
What is the InChIKey of 4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
The InChIKey is UFEIKRRJZCISEV-JOCHJYFZSA-N. The full InChI is InChI=1S/C17H24O4S/c1-13-4-8-16(9-5-13)22(19)12-15(18)7-6-14-10-20-17(2,3)21-11-14/h4-5,8-9,14H,6-7,10-12H2,1-3H3/t22-/m1/s1.
What are the key properties of 4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one has a molecular weight of 324.44 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one is sourced from PubChem (CID 10520037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).