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

C12H16O4S — CID 54369096

IUPAC8-butanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione
SMILESCCCC(=O)C1C(=O)CC2(CCSC2)OC1=O
InChIInChI=1S/C12H16O4S/c1-2-3-8(13)10-9(14)6-12(16-11(10)15)4-5-17-7-12/h10H,2-7H2,1H3
InChIKeyURWKVRVXKUUCRN-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.36
Rot. Bonds3

About 8-butanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione

8-butanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione (PubChem CID 54369096) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 8-butanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-butanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione
PubChem CID54369096
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name8-butanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione
SMILESCCCC(=O)C1C(=O)CC2(CCSC2)OC1=O
InChIInChI=1S/C12H16O4S/c1-2-3-8(13)10-9(14)6-12(16-11(10)15)4-5-17-7-12/h10H,2-7H2,1H3
InChIKeyURWKVRVXKUUCRN-UHFFFAOYSA-N
XLogP1.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-(5-ethoxy-5-oxo-pentyl)-4-oxo-tetrahydrothiophene-3-carboxylate
CID 458301
Methyl 5-(4-methylpentan-2-yl)-4-oxothiolane-3-carboxylate
CID 11368549
3-Propionyl-5-(tetrahydrothiopyran-3-yl)-tetrahydropyran-2,4-dione
CID 15729829
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
3-Propanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione
CID 54141824

Frequently Asked Questions

What is the IUPAC name of 8-butanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-butanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione (CID 54369096) is 8-butanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-butanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-butanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione is CCCC(=O)C1C(=O)CC2(CCSC2)OC1=O.
What is the InChIKey of 8-butanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione?
The InChIKey is URWKVRVXKUUCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-2-3-8(13)10-9(14)6-12(16-11(10)15)4-5-17-7-12/h10H,2-7H2,1H3.
What are the key properties of 8-butanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione?
8-butanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione has a molecular weight of 256.32 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 54369096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).