9-tert-butyl-3,3-dimethyl-1-oxa-5-thiaspiro[5.5]undecane

C15H28OS — CID 101121966

IUPAC9-tert-butyl-3,3-dimethyl-1-oxa-5-thiaspiro[5.5]undecane
SMILESCC1(C)COC2(CCC(C(C)(C)C)CC2)SC1
InChIInChI=1S/C15H28OS/c1-13(2,3)12-6-8-15(9-7-12)16-10-14(4,5)11-17-15/h12H,6-11H2,1-5H3
InChIKeyJFXBSWGLOLMEBQ-UHFFFAOYSA-N
MW256.45 g/mol
LogP4.71
Rot. Bonds

About 9-tert-butyl-3,3-dimethyl-1-oxa-5-thiaspiro[5.5]undecane

9-tert-butyl-3,3-dimethyl-1-oxa-5-thiaspiro[5.5]undecane (PubChem CID 101121966) has the molecular formula C15H28OS and a molecular weight of 256.45 g/mol. Its IUPAC name is 9-tert-butyl-3,3-dimethyl-1-oxa-5-thiaspiro[5.5]undecane.

Molecular Properties

Compound Name9-tert-butyl-3,3-dimethyl-1-oxa-5-thiaspiro[5.5]undecane
PubChem CID101121966
Molecular FormulaC15H28OS
Molecular Weight256.45 g/mol
Exact Mass256.19
IUPAC Name9-tert-butyl-3,3-dimethyl-1-oxa-5-thiaspiro[5.5]undecane
SMILESCC1(C)COC2(CCC(C(C)(C)C)CC2)SC1
InChIInChI=1S/C15H28OS/c1-13(2,3)12-6-8-15(9-7-12)16-10-14(4,5)11-17-15/h12H,6-11H2,1-5H3
InChIKeyJFXBSWGLOLMEBQ-UHFFFAOYSA-N
XLogP4.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.45
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-3,3-dimethyl-1-oxa-5-thiaspiro[5.5]undecane?
The IUPAC name of 9-tert-butyl-3,3-dimethyl-1-oxa-5-thiaspiro[5.5]undecane (CID 101121966) is 9-tert-butyl-3,3-dimethyl-1-oxa-5-thiaspiro[5.5]undecane.
What is the SMILES notation for 9-tert-butyl-3,3-dimethyl-1-oxa-5-thiaspiro[5.5]undecane?
The canonical SMILES for 9-tert-butyl-3,3-dimethyl-1-oxa-5-thiaspiro[5.5]undecane is CC1(C)COC2(CCC(C(C)(C)C)CC2)SC1.
What is the InChIKey of 9-tert-butyl-3,3-dimethyl-1-oxa-5-thiaspiro[5.5]undecane?
The InChIKey is JFXBSWGLOLMEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28OS/c1-13(2,3)12-6-8-15(9-7-12)16-10-14(4,5)11-17-15/h12H,6-11H2,1-5H3.
What are the key properties of 9-tert-butyl-3,3-dimethyl-1-oxa-5-thiaspiro[5.5]undecane?
9-tert-butyl-3,3-dimethyl-1-oxa-5-thiaspiro[5.5]undecane has a molecular weight of 256.45 g/mol, XLogP of 4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-3,3-dimethyl-1-oxa-5-thiaspiro[5.5]undecane is sourced from PubChem (CID 101121966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).