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

C7H11NO2S — CID 152878817

IUPAC4-methylsulfonylcyclohexa-1,3-dien-1-amine
SMILESCS(=O)(=O)C1=CC=C(N)CC1
InChIInChI=1S/C7H11NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2,4H,3,5,8H2,1H3
InChIKeyUAYWGKSJVOUOGF-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.55
Rot. Bonds1

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

4-methylsulfonylcyclohexa-1,3-dien-1-amine (PubChem CID 152878817) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 4-methylsulfonylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-methylsulfonylcyclohexa-1,3-dien-1-amine
PubChem CID152878817
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name4-methylsulfonylcyclohexa-1,3-dien-1-amine
SMILESCS(=O)(=O)C1=CC=C(N)CC1
InChIInChI=1S/C7H11NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2,4H,3,5,8H2,1H3
InChIKeyUAYWGKSJVOUOGF-UHFFFAOYSA-N
XLogP0.55
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 ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-methylsulfonylcyclohexa-1,3-dien-1-amine (CID 152878817) is 4-methylsulfonylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-methylsulfonylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-methylsulfonylcyclohexa-1,3-dien-1-amine is CS(=O)(=O)C1=CC=C(N)CC1.
What is the InChIKey of 4-methylsulfonylcyclohexa-1,3-dien-1-amine?
The InChIKey is UAYWGKSJVOUOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2,4H,3,5,8H2,1H3.
What are the key properties of 4-methylsulfonylcyclohexa-1,3-dien-1-amine?
4-methylsulfonylcyclohexa-1,3-dien-1-amine has a molecular weight of 173.24 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 152878817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).