1-oxa-9-thiaspiro[5.5]undecane-2,4-dione

C9H12O3S — CID 19912167

IUPAC1-oxa-9-thiaspiro[5.5]undecane-2,4-dione
SMILESO=C1CC(=O)OC2(CCSCC2)C1
InChIInChI=1S/C9H12O3S/c10-7-5-8(11)12-9(6-7)1-3-13-4-2-9/h1-6H2
InChIKeyIDCLRTGUNDNKMT-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.16
Rot. Bonds

About 1-oxa-9-thiaspiro[5.5]undecane-2,4-dione

1-oxa-9-thiaspiro[5.5]undecane-2,4-dione (PubChem CID 19912167) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 1-oxa-9-thiaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name1-oxa-9-thiaspiro[5.5]undecane-2,4-dione
PubChem CID19912167
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name1-oxa-9-thiaspiro[5.5]undecane-2,4-dione
SMILESO=C1CC(=O)OC2(CCSCC2)C1
InChIInChI=1S/C9H12O3S/c10-7-5-8(11)12-9(6-7)1-3-13-4-2-9/h1-6H2
InChIKeyIDCLRTGUNDNKMT-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.16
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

5-(Tetrahydrothiopyran-3-yl)-tetrahydropyran-2,4-dione
CID 15729828
1-Oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione
CID 15754107
6-Oxa-2-thiaspiro[4.5]decane-7,9-dione
CID 19912112
1-Oxa-8-thiaspiro[5.5]undecane-2,4-dione
CID 19912113
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
3-Propanoyl-1-oxa-9-thiaspiro[5.5]undecane-2,4-dione
CID 53911381
3-Propanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione
CID 53971562
3-Butanoyl-1-oxa-9-thiaspiro[5.5]undecane-2,4-dione
CID 54009266
3-Butanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione
CID 54124126
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

Frequently Asked Questions

What is the IUPAC name of 1-oxa-9-thiaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 1-oxa-9-thiaspiro[5.5]undecane-2,4-dione (CID 19912167) is 1-oxa-9-thiaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 1-oxa-9-thiaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 1-oxa-9-thiaspiro[5.5]undecane-2,4-dione is O=C1CC(=O)OC2(CCSCC2)C1.
What is the InChIKey of 1-oxa-9-thiaspiro[5.5]undecane-2,4-dione?
The InChIKey is IDCLRTGUNDNKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c10-7-5-8(11)12-9(6-7)1-3-13-4-2-9/h1-6H2.
What are the key properties of 1-oxa-9-thiaspiro[5.5]undecane-2,4-dione?
1-oxa-9-thiaspiro[5.5]undecane-2,4-dione has a molecular weight of 200.26 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-9-thiaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 19912167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).