8-ethyl-3-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one

C11H18O2S — CID 151193219

IUPAC8-ethyl-3-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one
SMILESCCC1CCC2(CC1)OC(=O)C(C)S2
InChIInChI=1S/C11H18O2S/c1-3-9-4-6-11(7-5-9)13-10(12)8(2)14-11/h8-9H,3-7H2,1-2H3
InChIKeyNGTHNNPXSUGPFK-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.96
Rot. Bonds1

About 8-ethyl-3-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one

8-ethyl-3-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one (PubChem CID 151193219) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 8-ethyl-3-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-ethyl-3-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one
PubChem CID151193219
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name8-ethyl-3-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one
SMILESCCC1CCC2(CC1)OC(=O)C(C)S2
InChIInChI=1S/C11H18O2S/c1-3-9-4-6-11(7-5-9)13-10(12)8(2)14-11/h8-9H,3-7H2,1-2H3
InChIKeyNGTHNNPXSUGPFK-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-3-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one?
The IUPAC name of 8-ethyl-3-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one (CID 151193219) is 8-ethyl-3-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-ethyl-3-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one?
The canonical SMILES for 8-ethyl-3-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one is CCC1CCC2(CC1)OC(=O)C(C)S2.
What is the InChIKey of 8-ethyl-3-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one?
The InChIKey is NGTHNNPXSUGPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c1-3-9-4-6-11(7-5-9)13-10(12)8(2)14-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 8-ethyl-3-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one?
8-ethyl-3-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one has a molecular weight of 214.33 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-3-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one is sourced from PubChem (CID 151193219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).