7-(benzenesulfinyl)-1,4-dioxaspiro[4.5]decan-8-one

C14H16O4S — CID 10016514

IUPAC7-(benzenesulfinyl)-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CC1S(=O)c1ccccc1)OCCO2
InChIInChI=1S/C14H16O4S/c15-12-6-7-14(17-8-9-18-14)10-13(12)19(16)11-4-2-1-3-5-11/h1-5,13H,6-10H2
InChIKeyMXEAEOUZGRKIEU-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.66
Rot. Bonds2

About 7-(benzenesulfinyl)-1,4-dioxaspiro[4.5]decan-8-one

7-(benzenesulfinyl)-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 10016514) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is 7-(benzenesulfinyl)-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name7-(benzenesulfinyl)-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID10016514
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name7-(benzenesulfinyl)-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CC1S(=O)c1ccccc1)OCCO2
InChIInChI=1S/C14H16O4S/c15-12-6-7-14(17-8-9-18-14)10-13(12)19(16)11-4-2-1-3-5-11/h1-5,13H,6-10H2
InChIKeyMXEAEOUZGRKIEU-UHFFFAOYSA-N
XLogP1.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-Methyl-9-(phenylsulfanylmethyl)-7,10,11-trioxaspiro[5.5]undecan-3-one
CID 11312870
9-(Benzenesulfonylmethyl)-9-methyl-7,10,11-trioxaspiro[5.5]undecan-3-one
CID 11645814
(6S,10S)-6,10-bis(phenylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 392645
9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
1,4-Dioxaspiro[4.5]dec-8-YL phenyl sulfide
CID 14469714
7-[2-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 86052393
2-(Benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one
CID 135050251
(3S)-3-[(S)-benzenesulfinyl(fluoro)methyl]-1,4-dioxaspiro[4.5]decane
CID 101245566
6,10-Bis(phenylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 472752
Methyl 3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylsulfanylpropanoate
CID 10588969
1,1-(Ethylenedioxy)-3-(phenylsulfonyl)-cyclohexane
CID 12842291
Methyl 3-(2-methyl-1,3-dioxolan-2-yl)-2-phenylsulfanylpropanoate
CID 10564846

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfinyl)-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of 7-(benzenesulfinyl)-1,4-dioxaspiro[4.5]decan-8-one (CID 10016514) is 7-(benzenesulfinyl)-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for 7-(benzenesulfinyl)-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for 7-(benzenesulfinyl)-1,4-dioxaspiro[4.5]decan-8-one is O=C1CCC2(CC1S(=O)c1ccccc1)OCCO2.
What is the InChIKey of 7-(benzenesulfinyl)-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is MXEAEOUZGRKIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c15-12-6-7-14(17-8-9-18-14)10-13(12)19(16)11-4-2-1-3-5-11/h1-5,13H,6-10H2.
What are the key properties of 7-(benzenesulfinyl)-1,4-dioxaspiro[4.5]decan-8-one?
7-(benzenesulfinyl)-1,4-dioxaspiro[4.5]decan-8-one has a molecular weight of 280.34 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfinyl)-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 10016514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).