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

C8H13NO3S — CID 66649637

IUPAC3-methoxy-1-methylsulfonylcyclohexa-2,4-dien-1-amine
SMILESCOC1=CC(N)(S(C)(=O)=O)CC=C1
InChIInChI=1S/C8H13NO3S/c1-12-7-4-3-5-8(9,6-7)13(2,10)11/h3-4,6H,5,9H2,1-2H3
InChIKeyCVXVCCIXXCIKCM-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.18
Rot. Bonds2

About 3-methoxy-1-methylsulfonylcyclohexa-2,4-dien-1-amine

3-methoxy-1-methylsulfonylcyclohexa-2,4-dien-1-amine (PubChem CID 66649637) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 3-methoxy-1-methylsulfonylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name3-methoxy-1-methylsulfonylcyclohexa-2,4-dien-1-amine
PubChem CID66649637
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name3-methoxy-1-methylsulfonylcyclohexa-2,4-dien-1-amine
SMILESCOC1=CC(N)(S(C)(=O)=O)CC=C1
InChIInChI=1S/C8H13NO3S/c1-12-7-4-3-5-8(9,6-7)13(2,10)11/h3-4,6H,5,9H2,1-2H3
InChIKeyCVXVCCIXXCIKCM-UHFFFAOYSA-N
XLogP0.18
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methylsulfonylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 3-methoxy-1-methylsulfonylcyclohexa-2,4-dien-1-amine (CID 66649637) is 3-methoxy-1-methylsulfonylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 3-methoxy-1-methylsulfonylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 3-methoxy-1-methylsulfonylcyclohexa-2,4-dien-1-amine is COC1=CC(N)(S(C)(=O)=O)CC=C1.
What is the InChIKey of 3-methoxy-1-methylsulfonylcyclohexa-2,4-dien-1-amine?
The InChIKey is CVXVCCIXXCIKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-12-7-4-3-5-8(9,6-7)13(2,10)11/h3-4,6H,5,9H2,1-2H3.
What are the key properties of 3-methoxy-1-methylsulfonylcyclohexa-2,4-dien-1-amine?
3-methoxy-1-methylsulfonylcyclohexa-2,4-dien-1-amine has a molecular weight of 203.26 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methylsulfonylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 66649637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).