4-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one

C15H20O4S — CID 10979362

IUPAC4-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one
SMILESCC(=O)C(C(C)C1OCCO1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O4S/c1-10-4-6-13(7-5-10)20(17)14(12(3)16)11(2)15-18-8-9-19-15/h4-7,11,14-15H,8-9H2,1-3H3
InChIKeyOXNJXHBBJDDBBY-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.07
Rot. Bonds5

About 4-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one

4-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one (PubChem CID 10979362) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one
PubChem CID10979362
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name4-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one
SMILESCC(=O)C(C(C)C1OCCO1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O4S/c1-10-4-6-13(7-5-10)20(17)14(12(3)16)11(2)15-18-8-9-19-15/h4-7,11,14-15H,8-9H2,1-3H3
InChIKeyOXNJXHBBJDDBBY-UHFFFAOYSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
2-[2-(4-Methylbenzene-1-sulfonyl)ethyl]-1,3-dioxolane
CID 12538998
2-[2-(4-Methylphenyl)sulfonyl-2-methylsulfanylethyl]-1,3-dioxolane
CID 13662191
1-methyl-4-[(E)-4-methyl-1,1-di(propan-2-yloxy)hept-5-en-3-yl]sulfonylbenzene
CID 44521254
(4R,5S)-4-ethyl-2,2-dimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane
CID 101757726
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637
(4Z)-4-[(4-methylphenyl)sulfonylmethylidene]-2,5-dipropyl-1,3-dioxolane
CID 134932828
8-(4-Methylphenyl)sulfonyl-1,4-dioxaspiro[4.4]nonane
CID 134959673
8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 134971579
Lithium 2-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane
CID 135051165
2-[2-[(R)-(4-methylphenyl)sulfinyl]ethyl]-1,3-dioxolane
CID 139037149
(4R)-2,2-dimethyl-4-(4-methylphenyl)sulfanyl-1,3-dioxolane
CID 166448507

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one?
The IUPAC name of 4-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one (CID 10979362) is 4-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one.
What is the SMILES notation for 4-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one?
The canonical SMILES for 4-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one is CC(=O)C(C(C)C1OCCO1)S(=O)c1ccc(C)cc1.
What is the InChIKey of 4-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one?
The InChIKey is OXNJXHBBJDDBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-10-4-6-13(7-5-10)20(17)14(12(3)16)11(2)15-18-8-9-19-15/h4-7,11,14-15H,8-9H2,1-3H3.
What are the key properties of 4-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one?
4-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one has a molecular weight of 296.39 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one is sourced from PubChem (CID 10979362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).