6-(1,1-dioxothietan-3-yl)-6-methylcyclohexa-2,4-diene-1-carboxamide

C11H15NO3S — CID 71272212

IUPAC6-(1,1-dioxothietan-3-yl)-6-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1(C2CS(=O)(=O)C2)C=CC=CC1C(N)=O
InChIInChI=1S/C11H15NO3S/c1-11(8-6-16(14,15)7-8)5-3-2-4-9(11)10(12)13/h2-5,8-9H,6-7H2,1H3,(H2,12,13)
InChIKeyXBUXJMLCCVHVOJ-UHFFFAOYSA-N
MW241.31 g/mol
LogP0.26
Rot. Bonds2

About 6-(1,1-dioxothietan-3-yl)-6-methylcyclohexa-2,4-diene-1-carboxamide

6-(1,1-dioxothietan-3-yl)-6-methylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 71272212) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 6-(1,1-dioxothietan-3-yl)-6-methylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-(1,1-dioxothietan-3-yl)-6-methylcyclohexa-2,4-diene-1-carboxamide
PubChem CID71272212
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name6-(1,1-dioxothietan-3-yl)-6-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1(C2CS(=O)(=O)C2)C=CC=CC1C(N)=O
InChIInChI=1S/C11H15NO3S/c1-11(8-6-16(14,15)7-8)5-3-2-4-9(11)10(12)13/h2-5,8-9H,6-7H2,1H3,(H2,12,13)
InChIKeyXBUXJMLCCVHVOJ-UHFFFAOYSA-N
XLogP0.26
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Tert-butyl-6-methylsulfanylcyclohexa-2,4-diene-1-carboxamide
CID 140993725
1-(1-Methylsulfonylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide
CID 141330942
1-[(2S)-1-methylsulfinylpropan-2-yl]cyclohexa-3,5-diene-1,2-dicarboxamide
CID 151919661
1-(2-Methyl-1-methylsulfinylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide
CID 152518180
1-(2-Methyl-1-methylsulfonylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide
CID 152751356
1-(1-Methylsulfanylpropan-2-yl)-3-methylsulfonylcyclohexa-3,5-diene-1,2-dicarboxamide
CID 152751698
1-(1-Methylsulfanylpropan-2-yl)-6-methylsulfonylcyclohexa-3,5-diene-1,2-dicarboxamide
CID 152751699
1-[(2S)-1-methylsulfonylpropan-2-yl]cyclohexa-3,5-diene-1,2-dicarboxamide
CID 154321037
1-(2-Methyl-1-sulfamoylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide
CID 174428979

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxothietan-3-yl)-6-methylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-(1,1-dioxothietan-3-yl)-6-methylcyclohexa-2,4-diene-1-carboxamide (CID 71272212) is 6-(1,1-dioxothietan-3-yl)-6-methylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-(1,1-dioxothietan-3-yl)-6-methylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-(1,1-dioxothietan-3-yl)-6-methylcyclohexa-2,4-diene-1-carboxamide is CC1(C2CS(=O)(=O)C2)C=CC=CC1C(N)=O.
What is the InChIKey of 6-(1,1-dioxothietan-3-yl)-6-methylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is XBUXJMLCCVHVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-11(8-6-16(14,15)7-8)5-3-2-4-9(11)10(12)13/h2-5,8-9H,6-7H2,1H3,(H2,12,13).
What are the key properties of 6-(1,1-dioxothietan-3-yl)-6-methylcyclohexa-2,4-diene-1-carboxamide?
6-(1,1-dioxothietan-3-yl)-6-methylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 241.31 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxothietan-3-yl)-6-methylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 71272212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).