4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane

C12H20OS — CID 85316647

IUPAC4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
SMILESCC1OC2CC3CCC2(CS1)C3(C)C
InChIInChI=1S/C12H20OS/c1-8-13-10-6-9-4-5-12(10,7-14-8)11(9,2)3/h8-10H,4-7H2,1-3H3
InChIKeyIERBHYZLSIUTEQ-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.29
Rot. Bonds

About 4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane

4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane (PubChem CID 85316647) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane.

Molecular Properties

Compound Name4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
PubChem CID85316647
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
SMILESCC1OC2CC3CCC2(CS1)C3(C)C
InChIInChI=1S/C12H20OS/c1-8-13-10-6-9-4-5-12(10,7-14-8)11(9,2)3/h8-10H,4-7H2,1-3H3
InChIKeyIERBHYZLSIUTEQ-UHFFFAOYSA-N
XLogP3.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-11,11-dimethyl-4-(trichloromethyl)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
CID 134986465
(R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol
CID 100915102
(1R)-1-[6-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-2-pyridinyl]propan-1-ol
CID 11256085
3-bromo-3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 139266190
(1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
CID 10897120
10,10-dimethyl-4-oxa-3lambda6-thiatricyclo[5.2.1.01,5]decane 3,3-dioxide
CID 13183373
(1S,5R,7R)-3-chloro-3,10,10-trimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
CID 15249258
3-chloro-3,10,10-trimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 85313585
(1S,4R,7S,9S,11R)-11-methyl-8-oxatetracyclo[5.3.2.04,9.04,11]dodecane
CID 162911062
[(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane
CID 102047202
(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 10427575
3-chloro-3-ethyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 134896740

Frequently Asked Questions

What is the IUPAC name of 4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane?
The IUPAC name of 4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane (CID 85316647) is 4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane.
What is the SMILES notation for 4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane?
The canonical SMILES for 4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane is CC1OC2CC3CCC2(CS1)C3(C)C.
What is the InChIKey of 4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane?
The InChIKey is IERBHYZLSIUTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-8-13-10-6-9-4-5-12(10,7-14-8)11(9,2)3/h8-10H,4-7H2,1-3H3.
What are the key properties of 4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane?
4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane has a molecular weight of 212.36 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane is sourced from PubChem (CID 85316647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).