8-methyl-1-oxa-7-thiaspiro[4.4]nonan-2-one

C8H12O2S — CID 103439707

IUPAC8-methyl-1-oxa-7-thiaspiro[4.4]nonan-2-one
SMILESCC1CC2(CCC(=O)O2)CS1
InChIInChI=1S/C8H12O2S/c1-6-4-8(5-11-6)3-2-7(9)10-8/h6H,2-5H2,1H3
InChIKeyDYVVKOBXCAUDLQ-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.59
Rot. Bonds

About 8-methyl-1-oxa-7-thiaspiro[4.4]nonan-2-one

8-methyl-1-oxa-7-thiaspiro[4.4]nonan-2-one (PubChem CID 103439707) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 8-methyl-1-oxa-7-thiaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name8-methyl-1-oxa-7-thiaspiro[4.4]nonan-2-one
PubChem CID103439707
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name8-methyl-1-oxa-7-thiaspiro[4.4]nonan-2-one
SMILESCC1CC2(CCC(=O)O2)CS1
InChIInChI=1S/C8H12O2S/c1-6-4-8(5-11-6)3-2-7(9)10-8/h6H,2-5H2,1H3
InChIKeyDYVVKOBXCAUDLQ-UHFFFAOYSA-N
XLogP1.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-1-oxa-7-thiaspiro[4.4]nonan-2-one?
The IUPAC name of 8-methyl-1-oxa-7-thiaspiro[4.4]nonan-2-one (CID 103439707) is 8-methyl-1-oxa-7-thiaspiro[4.4]nonan-2-one.
What is the SMILES notation for 8-methyl-1-oxa-7-thiaspiro[4.4]nonan-2-one?
The canonical SMILES for 8-methyl-1-oxa-7-thiaspiro[4.4]nonan-2-one is CC1CC2(CCC(=O)O2)CS1.
What is the InChIKey of 8-methyl-1-oxa-7-thiaspiro[4.4]nonan-2-one?
The InChIKey is DYVVKOBXCAUDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-6-4-8(5-11-6)3-2-7(9)10-8/h6H,2-5H2,1H3.
What are the key properties of 8-methyl-1-oxa-7-thiaspiro[4.4]nonan-2-one?
8-methyl-1-oxa-7-thiaspiro[4.4]nonan-2-one has a molecular weight of 172.25 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1-oxa-7-thiaspiro[4.4]nonan-2-one is sourced from PubChem (CID 103439707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).