8-methyl-2-oxa-7-thiaspiro[4.4]nonane-1,3-dione

C8H10O3S — CID 79941886

IUPAC8-methyl-2-oxa-7-thiaspiro[4.4]nonane-1,3-dione
SMILESCC1CC2(CS1)CC(=O)OC2=O
InChIInChI=1S/C8H10O3S/c1-5-2-8(4-12-5)3-6(9)11-7(8)10/h5H,2-4H2,1H3
InChIKeyCSUQUKDGNAPLSZ-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.97
Rot. Bonds

About 8-methyl-2-oxa-7-thiaspiro[4.4]nonane-1,3-dione

8-methyl-2-oxa-7-thiaspiro[4.4]nonane-1,3-dione (PubChem CID 79941886) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is 8-methyl-2-oxa-7-thiaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name8-methyl-2-oxa-7-thiaspiro[4.4]nonane-1,3-dione
PubChem CID79941886
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Name8-methyl-2-oxa-7-thiaspiro[4.4]nonane-1,3-dione
SMILESCC1CC2(CS1)CC(=O)OC2=O
InChIInChI=1S/C8H10O3S/c1-5-2-8(4-12-5)3-6(9)11-7(8)10/h5H,2-4H2,1H3
InChIKeyCSUQUKDGNAPLSZ-UHFFFAOYSA-N
XLogP0.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-oxa-7-thiaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 8-methyl-2-oxa-7-thiaspiro[4.4]nonane-1,3-dione (CID 79941886) is 8-methyl-2-oxa-7-thiaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 8-methyl-2-oxa-7-thiaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 8-methyl-2-oxa-7-thiaspiro[4.4]nonane-1,3-dione is CC1CC2(CS1)CC(=O)OC2=O.
What is the InChIKey of 8-methyl-2-oxa-7-thiaspiro[4.4]nonane-1,3-dione?
The InChIKey is CSUQUKDGNAPLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-5-2-8(4-12-5)3-6(9)11-7(8)10/h5H,2-4H2,1H3.
What are the key properties of 8-methyl-2-oxa-7-thiaspiro[4.4]nonane-1,3-dione?
8-methyl-2-oxa-7-thiaspiro[4.4]nonane-1,3-dione has a molecular weight of 186.23 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-oxa-7-thiaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 79941886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).