(7R,8R)-7-ethyl-8-methylsulfanyl-1,4-dioxaspiro[4.5]decane

C11H20O2S — CID 163618037

IUPAC(7R,8R)-7-ethyl-8-methylsulfanyl-1,4-dioxaspiro[4.5]decane
SMILESCC[C@@H]1CC2(CC[C@H]1SC)OCCO2
InChIInChI=1S/C11H20O2S/c1-3-9-8-11(12-6-7-13-11)5-4-10(9)14-2/h9-10H,3-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyHLQUNJDRGGWENT-NXEZZACHSA-N
MW216.35 g/mol
LogP2.67
Rot. Bonds2

About (7R,8R)-7-ethyl-8-methylsulfanyl-1,4-dioxaspiro[4.5]decane

(7R,8R)-7-ethyl-8-methylsulfanyl-1,4-dioxaspiro[4.5]decane (PubChem CID 163618037) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is (7R,8R)-7-ethyl-8-methylsulfanyl-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(7R,8R)-7-ethyl-8-methylsulfanyl-1,4-dioxaspiro[4.5]decane
PubChem CID163618037
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name(7R,8R)-7-ethyl-8-methylsulfanyl-1,4-dioxaspiro[4.5]decane
SMILESCC[C@@H]1CC2(CC[C@H]1SC)OCCO2
InChIInChI=1S/C11H20O2S/c1-3-9-8-11(12-6-7-13-11)5-4-10(9)14-2/h9-10H,3-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyHLQUNJDRGGWENT-NXEZZACHSA-N
XLogP2.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7R,8R)-7-ethyl-8-methylsulfanyl-1,4-dioxaspiro[4.5]decane?
The IUPAC name of (7R,8R)-7-ethyl-8-methylsulfanyl-1,4-dioxaspiro[4.5]decane (CID 163618037) is (7R,8R)-7-ethyl-8-methylsulfanyl-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for (7R,8R)-7-ethyl-8-methylsulfanyl-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for (7R,8R)-7-ethyl-8-methylsulfanyl-1,4-dioxaspiro[4.5]decane is CC[C@@H]1CC2(CC[C@H]1SC)OCCO2.
What is the InChIKey of (7R,8R)-7-ethyl-8-methylsulfanyl-1,4-dioxaspiro[4.5]decane?
The InChIKey is HLQUNJDRGGWENT-NXEZZACHSA-N. The full InChI is InChI=1S/C11H20O2S/c1-3-9-8-11(12-6-7-13-11)5-4-10(9)14-2/h9-10H,3-8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of (7R,8R)-7-ethyl-8-methylsulfanyl-1,4-dioxaspiro[4.5]decane?
(7R,8R)-7-ethyl-8-methylsulfanyl-1,4-dioxaspiro[4.5]decane has a molecular weight of 216.35 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R)-7-ethyl-8-methylsulfanyl-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 163618037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).