2-methylsulfonylcyclohexa-2,4-dien-1-amine

C7H11NO2S — CID 89076303

IUPAC2-methylsulfonylcyclohexa-2,4-dien-1-amine
SMILESCS(=O)(=O)C1=CC=CCC1N
InChIInChI=1S/C7H11NO2S/c1-11(9,10)7-5-3-2-4-6(7)8/h2-3,5-6H,4,8H2,1H3
InChIKeyPGDSFNUZKSMMTJ-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.20
Rot. Bonds1

About 2-methylsulfonylcyclohexa-2,4-dien-1-amine

2-methylsulfonylcyclohexa-2,4-dien-1-amine (PubChem CID 89076303) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-methylsulfonylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name2-methylsulfonylcyclohexa-2,4-dien-1-amine
PubChem CID89076303
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name2-methylsulfonylcyclohexa-2,4-dien-1-amine
SMILESCS(=O)(=O)C1=CC=CCC1N
InChIInChI=1S/C7H11NO2S/c1-11(9,10)7-5-3-2-4-6(7)8/h2-3,5-6H,4,8H2,1H3
InChIKeyPGDSFNUZKSMMTJ-UHFFFAOYSA-N
XLogP0.20
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 2-methylsulfonylcyclohexa-2,4-dien-1-amine (CID 89076303) is 2-methylsulfonylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 2-methylsulfonylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 2-methylsulfonylcyclohexa-2,4-dien-1-amine is CS(=O)(=O)C1=CC=CCC1N.
What is the InChIKey of 2-methylsulfonylcyclohexa-2,4-dien-1-amine?
The InChIKey is PGDSFNUZKSMMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-11(9,10)7-5-3-2-4-6(7)8/h2-3,5-6H,4,8H2,1H3.
What are the key properties of 2-methylsulfonylcyclohexa-2,4-dien-1-amine?
2-methylsulfonylcyclohexa-2,4-dien-1-amine has a molecular weight of 173.24 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 89076303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).