3-hydroxy-5,5-dimethyl-2-(3-methylthiadiazol-3-ium-5-yl)cyclohex-2-en-1-one

C11H15N2O2S+ — CID 135508587

IUPAC3-hydroxy-5,5-dimethyl-2-(3-methylthiadiazol-3-ium-5-yl)cyclohex-2-en-1-one
SMILESC[n+]1cc(C2=C(O)CC(C)(C)CC2=O)sn1
InChIInChI=1S/C11H14N2O2S/c1-11(2)4-7(14)10(8(15)5-11)9-6-13(3)12-16-9/h6H,4-5H2,1-3H3/p+1
InChIKeyOJWZXLNRQPFROT-UHFFFAOYSA-O
MW239.32 g/mol
LogP1.63
Rot. Bonds1

About 3-hydroxy-5,5-dimethyl-2-(3-methylthiadiazol-3-ium-5-yl)cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-(3-methylthiadiazol-3-ium-5-yl)cyclohex-2-en-1-one (PubChem CID 135508587) has the molecular formula C11H15N2O2S+ and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-(3-methylthiadiazol-3-ium-5-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-(3-methylthiadiazol-3-ium-5-yl)cyclohex-2-en-1-one
PubChem CID135508587
Molecular FormulaC11H15N2O2S+
Molecular Weight239.32 g/mol
Exact Mass239.08
IUPAC Name3-hydroxy-5,5-dimethyl-2-(3-methylthiadiazol-3-ium-5-yl)cyclohex-2-en-1-one
SMILESC[n+]1cc(C2=C(O)CC(C)(C)CC2=O)sn1
InChIInChI=1S/C11H14N2O2S/c1-11(2)4-7(14)10(8(15)5-11)9-6-13(3)12-16-9/h6H,4-5H2,1-3H3/p+1
InChIKeyOJWZXLNRQPFROT-UHFFFAOYSA-O
XLogP1.63
TPSA54.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylthiadiazol-3-ium-5-yl)-3-oxocyclohexen-1-olate
CID 2748751
2,2-dimethyl-5-(3-methylthiadiazol-3-ium-5-yl)-6-oxo-1,3-dioxin-4-olate
CID 10444400
2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)indol-3-one
CID 135489620
3-hydroxy-5,5-dimethyl-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one
CID 136722325
3-hydroxy-5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohex-2-en-1-one
CID 135759156
2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135759138
3-hydroxy-5,5-dimethyl-2-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one
CID 135759142
3-hydroxy-5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cycloheptane]-1-ylcyclohex-2-en-1-one
CID 135404024
3-hydroxy-5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylcyclohex-2-en-1-one
CID 135403988
3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-one
CID 3088568
2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137083423
3-hydroxy-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5,5-dimethylcyclohex-2-en-1-one
CID 1234939

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-(3-methylthiadiazol-3-ium-5-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-(3-methylthiadiazol-3-ium-5-yl)cyclohex-2-en-1-one (CID 135508587) is 3-hydroxy-5,5-dimethyl-2-(3-methylthiadiazol-3-ium-5-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-(3-methylthiadiazol-3-ium-5-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-(3-methylthiadiazol-3-ium-5-yl)cyclohex-2-en-1-one is C[n+]1cc(C2=C(O)CC(C)(C)CC2=O)sn1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-(3-methylthiadiazol-3-ium-5-yl)cyclohex-2-en-1-one?
The InChIKey is OJWZXLNRQPFROT-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14N2O2S/c1-11(2)4-7(14)10(8(15)5-11)9-6-13(3)12-16-9/h6H,4-5H2,1-3H3/p+1.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-(3-methylthiadiazol-3-ium-5-yl)cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-(3-methylthiadiazol-3-ium-5-yl)cyclohex-2-en-1-one has a molecular weight of 239.32 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-(3-methylthiadiazol-3-ium-5-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 135508587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).