1-(2-methyl-1-methylsulfinylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide

C13H20N2O3S — CID 152518180

IUPAC1-(2-methyl-1-methylsulfinylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide
SMILESCS(=O)CC(C)(C)C1(C(N)=O)C=CC=CC1C(N)=O
InChIInChI=1S/C13H20N2O3S/c1-12(2,8-19(3)18)13(11(15)17)7-5-4-6-9(13)10(14)16/h4-7,9H,8H2,1-3H3,(H2,14,16)(H2,15,17)
InChIKeyYGYRCLQEAOELMD-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.09
Rot. Bonds5

About 1-(2-methyl-1-methylsulfinylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide

1-(2-methyl-1-methylsulfinylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide (PubChem CID 152518180) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-(2-methyl-1-methylsulfinylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-(2-methyl-1-methylsulfinylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide
PubChem CID152518180
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-(2-methyl-1-methylsulfinylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide
SMILESCS(=O)CC(C)(C)C1(C(N)=O)C=CC=CC1C(N)=O
InChIInChI=1S/C13H20N2O3S/c1-12(2,8-19(3)18)13(11(15)17)7-5-4-6-9(13)10(14)16/h4-7,9H,8H2,1-3H3,(H2,14,16)(H2,15,17)
InChIKeyYGYRCLQEAOELMD-UHFFFAOYSA-N
XLogP0.09
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6,6-difluorocyclohexa-2,4-diene-1-carboxamide
CID 150573434
6-bromo-6-iodocyclohexa-2,4-diene-1-carboxamide
CID 139434519
6-methyl-6-(1,3-oxazol-2-yl)cyclohexa-2,4-diene-1-carboxamide
CID 69492948
6-methyl-6-[[(2S)-oxiran-2-yl]methoxy]cyclohexa-2,4-diene-1-carboxamide
CID 87956536
6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 70067342
1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]cyclohexa-3,5-diene-1,2-dicarboxamide
CID 87710756
6-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylic acid
CID 69362107
6-(6-azaspiro[2.5]octan-6-yl)-6-ethylsulfonylcyclohexa-2,4-diene-1-carboxamide
CID 155011525
6-(4-chloro-6-methoxypyrimidin-2-yl)-6-hydroxycyclohexa-2,4-diene-1-carboxamide
CID 87643000
1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one
CID 157098442
6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide
CID 150992639
6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride
CID 19367926

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-methylsulfinylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide?
The IUPAC name of 1-(2-methyl-1-methylsulfinylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide (CID 152518180) is 1-(2-methyl-1-methylsulfinylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide.
What is the SMILES notation for 1-(2-methyl-1-methylsulfinylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide?
The canonical SMILES for 1-(2-methyl-1-methylsulfinylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide is CS(=O)CC(C)(C)C1(C(N)=O)C=CC=CC1C(N)=O.
What is the InChIKey of 1-(2-methyl-1-methylsulfinylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide?
The InChIKey is YGYRCLQEAOELMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-12(2,8-19(3)18)13(11(15)17)7-5-4-6-9(13)10(14)16/h4-7,9H,8H2,1-3H3,(H2,14,16)(H2,15,17).
What are the key properties of 1-(2-methyl-1-methylsulfinylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide?
1-(2-methyl-1-methylsulfinylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide has a molecular weight of 284.38 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-methylsulfinylpropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide is sourced from PubChem (CID 152518180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).