10-hydroxy-3,3-dimethyl-1-methylsulfanyl-2-azaspiro[5.5]undeca-1,7,10-trien-9-one

C13H17NO2S — CID 155490253

IUPAC10-hydroxy-3,3-dimethyl-1-methylsulfanyl-2-azaspiro[5.5]undeca-1,7,10-trien-9-one
SMILESCSC1=NC(C)(C)CCC12C=CC(=O)C(O)=C2
InChIInChI=1S/C13H17NO2S/c1-12(2)6-7-13(11(14-12)17-3)5-4-9(15)10(16)8-13/h4-5,8,16H,6-7H2,1-3H3
InChIKeyPMLMZSQSQAQAPS-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.89
Rot. Bonds

About 10-hydroxy-3,3-dimethyl-1-methylsulfanyl-2-azaspiro[5.5]undeca-1,7,10-trien-9-one

10-hydroxy-3,3-dimethyl-1-methylsulfanyl-2-azaspiro[5.5]undeca-1,7,10-trien-9-one (PubChem CID 155490253) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 10-hydroxy-3,3-dimethyl-1-methylsulfanyl-2-azaspiro[5.5]undeca-1,7,10-trien-9-one.

Molecular Properties

Compound Name10-hydroxy-3,3-dimethyl-1-methylsulfanyl-2-azaspiro[5.5]undeca-1,7,10-trien-9-one
PubChem CID155490253
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name10-hydroxy-3,3-dimethyl-1-methylsulfanyl-2-azaspiro[5.5]undeca-1,7,10-trien-9-one
SMILESCSC1=NC(C)(C)CCC12C=CC(=O)C(O)=C2
InChIInChI=1S/C13H17NO2S/c1-12(2)6-7-13(11(14-12)17-3)5-4-9(15)10(16)8-13/h4-5,8,16H,6-7H2,1-3H3
InChIKeyPMLMZSQSQAQAPS-UHFFFAOYSA-N
XLogP2.89
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 18632048
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Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-3,3-dimethyl-1-methylsulfanyl-2-azaspiro[5.5]undeca-1,7,10-trien-9-one?
The IUPAC name of 10-hydroxy-3,3-dimethyl-1-methylsulfanyl-2-azaspiro[5.5]undeca-1,7,10-trien-9-one (CID 155490253) is 10-hydroxy-3,3-dimethyl-1-methylsulfanyl-2-azaspiro[5.5]undeca-1,7,10-trien-9-one.
What is the SMILES notation for 10-hydroxy-3,3-dimethyl-1-methylsulfanyl-2-azaspiro[5.5]undeca-1,7,10-trien-9-one?
The canonical SMILES for 10-hydroxy-3,3-dimethyl-1-methylsulfanyl-2-azaspiro[5.5]undeca-1,7,10-trien-9-one is CSC1=NC(C)(C)CCC12C=CC(=O)C(O)=C2.
What is the InChIKey of 10-hydroxy-3,3-dimethyl-1-methylsulfanyl-2-azaspiro[5.5]undeca-1,7,10-trien-9-one?
The InChIKey is PMLMZSQSQAQAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-12(2)6-7-13(11(14-12)17-3)5-4-9(15)10(16)8-13/h4-5,8,16H,6-7H2,1-3H3.
What are the key properties of 10-hydroxy-3,3-dimethyl-1-methylsulfanyl-2-azaspiro[5.5]undeca-1,7,10-trien-9-one?
10-hydroxy-3,3-dimethyl-1-methylsulfanyl-2-azaspiro[5.5]undeca-1,7,10-trien-9-one has a molecular weight of 251.35 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-3,3-dimethyl-1-methylsulfanyl-2-azaspiro[5.5]undeca-1,7,10-trien-9-one is sourced from PubChem (CID 155490253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).