6,6-dimethyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione

C10H14O3S — CID 79951514

IUPAC6,6-dimethyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione
SMILESCC1(C)CCSCC12CC(=O)OC2=O
InChIInChI=1S/C10H14O3S/c1-9(2)3-4-14-6-10(9)5-7(11)13-8(10)12/h3-6H2,1-2H3
InChIKeyPHIMAJRCQSXIBP-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.61
Rot. Bonds

About 6,6-dimethyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione

6,6-dimethyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione (PubChem CID 79951514) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 6,6-dimethyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione.

Molecular Properties

Compound Name6,6-dimethyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione
PubChem CID79951514
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name6,6-dimethyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione
SMILESCC1(C)CCSCC12CC(=O)OC2=O
InChIInChI=1S/C10H14O3S/c1-9(2)3-4-14-6-10(9)5-7(11)13-8(10)12/h3-6H2,1-2H3
InChIKeyPHIMAJRCQSXIBP-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.61
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 6,6-dimethyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione?
The IUPAC name of 6,6-dimethyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione (CID 79951514) is 6,6-dimethyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione.
What is the SMILES notation for 6,6-dimethyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione?
The canonical SMILES for 6,6-dimethyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione is CC1(C)CCSCC12CC(=O)OC2=O.
What is the InChIKey of 6,6-dimethyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione?
The InChIKey is PHIMAJRCQSXIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-9(2)3-4-14-6-10(9)5-7(11)13-8(10)12/h3-6H2,1-2H3.
What are the key properties of 6,6-dimethyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione?
6,6-dimethyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione has a molecular weight of 214.29 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione is sourced from PubChem (CID 79951514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).