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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Related Compounds

1,1-dioxo-8aH-thiochromen-4-amine
CID 20190909
N-cyclohexa-1,5-dien-1-ylethanesulfonamide
CID 22261328
3-Amino-6-methylcyclohexa-2,4-diene-1-sulfonamide
CID 58128730
2-Propan-2-ylsulfonylcyclohexa-1,5-dien-1-amine
CID 68209701
N-(4-methylcyclohexa-1,5-dien-1-yl)methanesulfonamide
CID 68265245
N-[(3E)-4-(3-methylsulfinylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-2-yl]hydroxylamine
CID 88268402
4-Cyclopropylsulfonylcyclohexa-1,5-dien-1-amine
CID 89050854
5-(Methylsulfonylmethyl)cyclohexa-1,5-dien-1-amine
CID 89234468
3-(Methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine
CID 89259758
5-(Methylsulfonylmethyl)cyclohexa-1,3-dien-1-amine
CID 89259851
(6R)-6-methyl-3-methylsulfonylcyclohexa-1,3-dien-1-amine
CID 89301934
5-Methylsulfonylcyclohepta-1,4,6-trien-1-amine
CID 143258649

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).