1-(benzenesulfinyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one

C14H18O4S — CID 10636630

IUPAC1-(benzenesulfinyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one
SMILESCC1(CCC(=O)CS(=O)c2ccccc2)OCCO1
InChIInChI=1S/C14H18O4S/c1-14(17-9-10-18-14)8-7-12(15)11-19(16)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3
InChIKeyKXYAHRVTYCFONX-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.91
Rot. Bonds6

About 1-(benzenesulfinyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one

1-(benzenesulfinyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one (PubChem CID 10636630) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-(benzenesulfinyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one.

Molecular Properties

Compound Name1-(benzenesulfinyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one
PubChem CID10636630
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name1-(benzenesulfinyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one
SMILESCC1(CCC(=O)CS(=O)c2ccccc2)OCCO1
InChIInChI=1S/C14H18O4S/c1-14(17-9-10-18-14)8-7-12(15)11-19(16)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3
InChIKeyKXYAHRVTYCFONX-UHFFFAOYSA-N
XLogP1.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfinyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one?
The IUPAC name of 1-(benzenesulfinyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one (CID 10636630) is 1-(benzenesulfinyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one.
What is the SMILES notation for 1-(benzenesulfinyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one?
The canonical SMILES for 1-(benzenesulfinyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one is CC1(CCC(=O)CS(=O)c2ccccc2)OCCO1.
What is the InChIKey of 1-(benzenesulfinyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one?
The InChIKey is KXYAHRVTYCFONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-14(17-9-10-18-14)8-7-12(15)11-19(16)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3.
What are the key properties of 1-(benzenesulfinyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one?
1-(benzenesulfinyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one has a molecular weight of 282.36 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfinyl)-4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one is sourced from PubChem (CID 10636630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).