5-methylsulfonylcyclohepta-1,4,6-trien-1-amine

C8H11NO2S — CID 143258649

IUPAC5-methylsulfonylcyclohepta-1,4,6-trien-1-amine
SMILESCS(=O)(=O)C1=CCC=C(N)C=C1
InChIInChI=1S/C8H11NO2S/c1-12(10,11)8-4-2-3-7(9)5-6-8/h3-6H,2,9H2,1H3
InChIKeyILOFVSROTPVCJU-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.72
Rot. Bonds1

About 5-methylsulfonylcyclohepta-1,4,6-trien-1-amine

5-methylsulfonylcyclohepta-1,4,6-trien-1-amine (PubChem CID 143258649) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 5-methylsulfonylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name5-methylsulfonylcyclohepta-1,4,6-trien-1-amine
PubChem CID143258649
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name5-methylsulfonylcyclohepta-1,4,6-trien-1-amine
SMILESCS(=O)(=O)C1=CCC=C(N)C=C1
InChIInChI=1S/C8H11NO2S/c1-12(10,11)8-4-2-3-7(9)5-6-8/h3-6H,2,9H2,1H3
InChIKeyILOFVSROTPVCJU-UHFFFAOYSA-N
XLogP0.72
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-methylsulfonylcyclohepta-1,4,6-trien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclohexa-1,5-dien-1-ylethanesulfonamide
CID 22261328
2-Propan-2-ylsulfonylcyclohexa-1,5-dien-1-amine
CID 68209701
(3Z)-5-methyl-5-methylsulfonylhexa-1,3-diene-2,4-diamine
CID 88582866
3-Methyl-4-methylsulfonylcyclohexa-1,5-dien-1-amine
CID 89166794
N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfonamide
CID 90686521
N-[(2E,4Z)-hepta-2,4-dien-3-yl]methanesulfonamide
CID 118029939
(3E,9E)-3-methyl-9-methylsulfonylundeca-3,6,7,9-tetraen-4-amine
CID 118396471
5-Aminocyclohepta-1,4,6-triene-1-sulfonamide
CID 143368062
4-Amino-1-methylcyclohepta-2,4,6-triene-1-sulfonic acid
CID 144166235
3-Aminocyclohepta-2,4,6-triene-1-sulfonic acid
CID 144432949
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methylcyclohepta-2,4,6-triene-1-sulfonamide
CID 144997367
(3E)-4-methylsulfonylhexa-1,3,5-trien-2-amine
CID 145243872

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 5-methylsulfonylcyclohepta-1,4,6-trien-1-amine (CID 143258649) is 5-methylsulfonylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 5-methylsulfonylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 5-methylsulfonylcyclohepta-1,4,6-trien-1-amine is CS(=O)(=O)C1=CCC=C(N)C=C1.
What is the InChIKey of 5-methylsulfonylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is ILOFVSROTPVCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-12(10,11)8-4-2-3-7(9)5-6-8/h3-6H,2,9H2,1H3.
What are the key properties of 5-methylsulfonylcyclohepta-1,4,6-trien-1-amine?
5-methylsulfonylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 185.25 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 143258649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).