3-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-amine

C8H13NO2S — CID 89166794

IUPAC3-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-amine
SMILESCC1C=C(N)C=CC1S(C)(=O)=O
InChIInChI=1S/C8H13NO2S/c1-6-5-7(9)3-4-8(6)12(2,10)11/h3-6,8H,9H2,1-2H3
InChIKeyXVTKNUZMWCHDFO-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.45
Rot. Bonds1

About 3-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-amine

3-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-amine (PubChem CID 89166794) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 3-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-amine
PubChem CID89166794
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name3-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-amine
SMILESCC1C=C(N)C=CC1S(C)(=O)=O
InChIInChI=1S/C8H13NO2S/c1-6-5-7(9)3-4-8(6)12(2,10)11/h3-6,8H,9H2,1-2H3
InChIKeyXVTKNUZMWCHDFO-UHFFFAOYSA-N
XLogP0.45
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 3-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-amine (CID 89166794) is 3-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-amine is CC1C=C(N)C=CC1S(C)(=O)=O.
What is the InChIKey of 3-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-amine?
The InChIKey is XVTKNUZMWCHDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-6-5-7(9)3-4-8(6)12(2,10)11/h3-6,8H,9H2,1-2H3.
What are the key properties of 3-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-amine?
3-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-amine has a molecular weight of 187.26 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 89166794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).