8-(tert-butylsulfinylmethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane

C19H28O3S — CID 157314773

IUPAC8-(tert-butylsulfinylmethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane
SMILESCC(C)(C)S(=O)CC1(c2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C19H28O3S/c1-17(2,3)23(20)15-18(16-7-5-4-6-8-16)9-11-19(12-10-18)21-13-14-22-19/h4-8H,9-15H2,1-3H3
InChIKeyNKGDIOSGMLJETJ-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.79
Rot. Bonds3

About 8-(tert-butylsulfinylmethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane

8-(tert-butylsulfinylmethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane (PubChem CID 157314773) has the molecular formula C19H28O3S and a molecular weight of 336.50 g/mol. Its IUPAC name is 8-(tert-butylsulfinylmethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-(tert-butylsulfinylmethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane
PubChem CID157314773
Molecular FormulaC19H28O3S
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Name8-(tert-butylsulfinylmethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane
SMILESCC(C)(C)S(=O)CC1(c2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C19H28O3S/c1-17(2,3)23(20)15-18(16-7-5-4-6-8-16)9-11-19(12-10-18)21-13-14-22-19/h4-8H,9-15H2,1-3H3
InChIKeyNKGDIOSGMLJETJ-UHFFFAOYSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(tert-butylsulfinylmethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-(tert-butylsulfinylmethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane (CID 157314773) is 8-(tert-butylsulfinylmethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-(tert-butylsulfinylmethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-(tert-butylsulfinylmethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane is CC(C)(C)S(=O)CC1(c2ccccc2)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(tert-butylsulfinylmethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane?
The InChIKey is NKGDIOSGMLJETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3S/c1-17(2,3)23(20)15-18(16-7-5-4-6-8-16)9-11-19(12-10-18)21-13-14-22-19/h4-8H,9-15H2,1-3H3.
What are the key properties of 8-(tert-butylsulfinylmethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane?
8-(tert-butylsulfinylmethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane has a molecular weight of 336.50 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(tert-butylsulfinylmethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 157314773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).