8-(benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane

C13H16O3S — CID 13479852

IUPAC8-(benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane
SMILESO=S(c1ccccc1)C1CCC2(C1)OCCO2
InChIInChI=1S/C13H16O3S/c14-17(11-4-2-1-3-5-11)12-6-7-13(10-12)15-8-9-16-13/h1-5,12H,6-10H2
InChIKeyYOCHCZCOEPFTRM-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.09
Rot. Bonds2

About 8-(benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane

8-(benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane (PubChem CID 13479852) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 8-(benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane.

Molecular Properties

Compound Name8-(benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane
PubChem CID13479852
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name8-(benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane
SMILESO=S(c1ccccc1)C1CCC2(C1)OCCO2
InChIInChI=1S/C13H16O3S/c14-17(11-4-2-1-3-5-11)12-6-7-13(10-12)15-8-9-16-13/h1-5,12H,6-10H2
InChIKeyYOCHCZCOEPFTRM-UHFFFAOYSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
8-(2-Phenylsulfanylethenylidene)-1,4-dioxaspiro[4.5]decane
CID 86208240
1,3-Dioxolane, 2-[2-(phenylsulfonyl)ethyl]-
CID 11096791
4-Phenylthiomethyl-1,3-dioxolan-2-one
CID 11195172
Phenylsulfinyltetrahydrofuran
CID 129814958
2-(Phenylsulfanylmethyl)-1,3-dioxolane
CID 10488127
(2S,5S)-2-(benzenesulfonylmethyl)-5-methyloxolane
CID 10868408
(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 10977116
(3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11449388
(4R)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11832967
1,3-Dioxolane, 2-methyl-2-[2-(phenylsulfonyl)ethyl]-
CID 12222743

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane?
The IUPAC name of 8-(benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane (CID 13479852) is 8-(benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane.
What is the SMILES notation for 8-(benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane?
The canonical SMILES for 8-(benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane is O=S(c1ccccc1)C1CCC2(C1)OCCO2.
What is the InChIKey of 8-(benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane?
The InChIKey is YOCHCZCOEPFTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c14-17(11-4-2-1-3-5-11)12-6-7-13(10-12)15-8-9-16-13/h1-5,12H,6-10H2.
What are the key properties of 8-(benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane?
8-(benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane has a molecular weight of 252.33 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane is sourced from PubChem (CID 13479852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).