3,3,9-trimethyl-1-oxa-5-thiaspiro[5.5]undecane

C12H22OS — CID 101121965

IUPAC3,3,9-trimethyl-1-oxa-5-thiaspiro[5.5]undecane
SMILESCC1CCC2(CC1)OCC(C)(C)CS2
InChIInChI=1S/C12H22OS/c1-10-4-6-12(7-5-10)13-8-11(2,3)9-14-12/h10H,4-9H2,1-3H3
InChIKeyLJGBTSBMSXMTKP-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.68
Rot. Bonds

About 3,3,9-trimethyl-1-oxa-5-thiaspiro[5.5]undecane

3,3,9-trimethyl-1-oxa-5-thiaspiro[5.5]undecane (PubChem CID 101121965) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 3,3,9-trimethyl-1-oxa-5-thiaspiro[5.5]undecane.

Molecular Properties

Compound Name3,3,9-trimethyl-1-oxa-5-thiaspiro[5.5]undecane
PubChem CID101121965
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name3,3,9-trimethyl-1-oxa-5-thiaspiro[5.5]undecane
SMILESCC1CCC2(CC1)OCC(C)(C)CS2
InChIInChI=1S/C12H22OS/c1-10-4-6-12(7-5-10)13-8-11(2,3)9-14-12/h10H,4-9H2,1-3H3
InChIKeyLJGBTSBMSXMTKP-UHFFFAOYSA-N
XLogP3.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Cyclohexyl-1,3-oxathiane
CID 19349491
2-Cyclohexyl-1,4-oxathiane
CID 19349500
4-Ethylsulfanyl-3-propyloxane
CID 53778399
3-Cyclohexyl-1,4-oxathiane
CID 53964600
2-Cyclohexyl-4-methyl-1,3-oxathiane
CID 59309454
4-Oxa-1-thiaspiro[5.5]undecane
CID 118209850
1-Oxa-4-thiaspiro[5.5]undecane
CID 118210614
9-Methyl-1-oxa-5-thiaspiro[5.5]undecane
CID 126641742
Dimethyl-[2-(6-methyloxan-3-yl)ethyl]-propan-2-yl-lambda4-sulfane
CID 134449837
Dimethyl-[2-(2-methyloxan-4-yl)ethyl]-propan-2-yl-lambda4-sulfane
CID 138626301
2-Methyl-5-(2-methylsulfanylethyl)oxane
CID 139448151
Triethyl-[2-(2-methyloxan-4-yl)ethyl]-lambda4-sulfane
CID 139562218

Frequently Asked Questions

What is the IUPAC name of 3,3,9-trimethyl-1-oxa-5-thiaspiro[5.5]undecane?
The IUPAC name of 3,3,9-trimethyl-1-oxa-5-thiaspiro[5.5]undecane (CID 101121965) is 3,3,9-trimethyl-1-oxa-5-thiaspiro[5.5]undecane.
What is the SMILES notation for 3,3,9-trimethyl-1-oxa-5-thiaspiro[5.5]undecane?
The canonical SMILES for 3,3,9-trimethyl-1-oxa-5-thiaspiro[5.5]undecane is CC1CCC2(CC1)OCC(C)(C)CS2.
What is the InChIKey of 3,3,9-trimethyl-1-oxa-5-thiaspiro[5.5]undecane?
The InChIKey is LJGBTSBMSXMTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-10-4-6-12(7-5-10)13-8-11(2,3)9-14-12/h10H,4-9H2,1-3H3.
What are the key properties of 3,3,9-trimethyl-1-oxa-5-thiaspiro[5.5]undecane?
3,3,9-trimethyl-1-oxa-5-thiaspiro[5.5]undecane has a molecular weight of 214.37 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,9-trimethyl-1-oxa-5-thiaspiro[5.5]undecane is sourced from PubChem (CID 101121965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).