6-oxa-2-thiaspiro[4.5]decane-7,9-dione

C8H10O3S — CID 19912112

IUPAC6-oxa-2-thiaspiro[4.5]decane-7,9-dione
SMILESO=C1CC(=O)OC2(CCSC2)C1
InChIInChI=1S/C8H10O3S/c9-6-3-7(10)11-8(4-6)1-2-12-5-8/h1-5H2
InChIKeyIGDRRVYXJUIKDE-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.77
Rot. Bonds

About 6-oxa-2-thiaspiro[4.5]decane-7,9-dione

6-oxa-2-thiaspiro[4.5]decane-7,9-dione (PubChem CID 19912112) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is 6-oxa-2-thiaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name6-oxa-2-thiaspiro[4.5]decane-7,9-dione
PubChem CID19912112
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Name6-oxa-2-thiaspiro[4.5]decane-7,9-dione
SMILESO=C1CC(=O)OC2(CCSC2)C1
InChIInChI=1S/C8H10O3S/c9-6-3-7(10)11-8(4-6)1-2-12-5-8/h1-5H2
InChIKeyIGDRRVYXJUIKDE-UHFFFAOYSA-N
XLogP0.77
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 ≤ 50.77
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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Related Compounds

1-Oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione
CID 15754107
1-Oxa-8-thiaspiro[5.5]undecane-2,4-dione
CID 19912113
1-Oxa-9-thiaspiro[5.5]undecane-2,4-dione
CID 19912167
10-Methyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione
CID 53663244
8-Propanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione
CID 53688264
8-Butanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione
CID 54369096
5-Methyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione
CID 70388827
5-Methyl-1-oxa-9-thiaspiro[5.5]undecane-2,4-dione
CID 70389019
S-(6,6-dimethyl-2,4-dioxooxan-3-yl) butanethioate
CID 88707999
1-Oxa-7-thiaspiro[4.5]decan-2-one
CID 103439760
10-Methyl-1-oxa-9-thiaspiro[4.5]decan-2-one
CID 103439871

Frequently Asked Questions

What is the IUPAC name of 6-oxa-2-thiaspiro[4.5]decane-7,9-dione?
The IUPAC name of 6-oxa-2-thiaspiro[4.5]decane-7,9-dione (CID 19912112) is 6-oxa-2-thiaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 6-oxa-2-thiaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 6-oxa-2-thiaspiro[4.5]decane-7,9-dione is O=C1CC(=O)OC2(CCSC2)C1.
What is the InChIKey of 6-oxa-2-thiaspiro[4.5]decane-7,9-dione?
The InChIKey is IGDRRVYXJUIKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c9-6-3-7(10)11-8(4-6)1-2-12-5-8/h1-5H2.
What are the key properties of 6-oxa-2-thiaspiro[4.5]decane-7,9-dione?
6-oxa-2-thiaspiro[4.5]decane-7,9-dione has a molecular weight of 186.23 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxa-2-thiaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 19912112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).