3,3-dimethyl-8-(4-methylphenyl)sulfinyl-1,4-dioxa-8-azaspiro[4.5]decane

C16H23NO3S — CID 143482232

IUPAC3,3-dimethyl-8-(4-methylphenyl)sulfinyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCc1ccc(S(=O)N2CCC3(CC2)OCC(C)(C)O3)cc1
InChIInChI=1S/C16H23NO3S/c1-13-4-6-14(7-5-13)21(18)17-10-8-16(9-11-17)19-12-15(2,3)20-16/h4-7H,8-12H2,1-3H3
InChIKeyGOPWKUNAZVBFNM-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.64
Rot. Bonds2

About 3,3-dimethyl-8-(4-methylphenyl)sulfinyl-1,4-dioxa-8-azaspiro[4.5]decane

3,3-dimethyl-8-(4-methylphenyl)sulfinyl-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 143482232) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3,3-dimethyl-8-(4-methylphenyl)sulfinyl-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3,3-dimethyl-8-(4-methylphenyl)sulfinyl-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID143482232
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3,3-dimethyl-8-(4-methylphenyl)sulfinyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCc1ccc(S(=O)N2CCC3(CC2)OCC(C)(C)O3)cc1
InChIInChI=1S/C16H23NO3S/c1-13-4-6-14(7-5-13)21(18)17-10-8-16(9-11-17)19-12-15(2,3)20-16/h4-7H,8-12H2,1-3H3
InChIKeyGOPWKUNAZVBFNM-UHFFFAOYSA-N
XLogP2.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;1-(4-methylphenyl)sulfinylpiperidine
CID 178050291
1-(4-methylphenyl)sulfinylpiperidin-4-one
CID 143482255
1-[1-(4-methylphenyl)sulfinyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 146552543
4-(4-methylsulfanylphenyl)sulfinyl-8-(4-methylsulfinylphenyl)sulfinyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 143985189
(2R)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolane
CID 11264913
4-bromo-1-(4-methylphenyl)sulfinylpyrrolidin-3-ol;ethane
CID 145128247
4-(4-methylsulfanylphenyl)sulfinylmorpholine
CID 132571734
(2R)-2-[2-[(2R)-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]ethyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane
CID 101182808
(7S,8R)-8-methyl-7-[(R)-(4-methylphenyl)sulfinyl]-1,4-dioxaspiro[4.5]decan-8-ol
CID 11758716
barium(2+);bis(4-methylbenzenesulfinate)
CID 87486582
cadmium(2+);bis(4-methylbenzenesulfinate)
CID 139758343
1-(4-chlorophenyl)sulfinylpiperidine
CID 139632028

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-8-(4-methylphenyl)sulfinyl-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 3,3-dimethyl-8-(4-methylphenyl)sulfinyl-1,4-dioxa-8-azaspiro[4.5]decane (CID 143482232) is 3,3-dimethyl-8-(4-methylphenyl)sulfinyl-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 3,3-dimethyl-8-(4-methylphenyl)sulfinyl-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 3,3-dimethyl-8-(4-methylphenyl)sulfinyl-1,4-dioxa-8-azaspiro[4.5]decane is Cc1ccc(S(=O)N2CCC3(CC2)OCC(C)(C)O3)cc1.
What is the InChIKey of 3,3-dimethyl-8-(4-methylphenyl)sulfinyl-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is GOPWKUNAZVBFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-13-4-6-14(7-5-13)21(18)17-10-8-16(9-11-17)19-12-15(2,3)20-16/h4-7H,8-12H2,1-3H3.
What are the key properties of 3,3-dimethyl-8-(4-methylphenyl)sulfinyl-1,4-dioxa-8-azaspiro[4.5]decane?
3,3-dimethyl-8-(4-methylphenyl)sulfinyl-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 309.43 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-8-(4-methylphenyl)sulfinyl-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 143482232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).