N-methyl-1-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)methanamine

C9H15NO2S — CID 129171466

IUPACN-methyl-1-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)methanamine
SMILESCNCC1=CC(S(C)(=O)=O)=CCC1
InChIInChI=1S/C9H15NO2S/c1-10-7-8-4-3-5-9(6-8)13(2,11)12/h5-6,10H,3-4,7H2,1-2H3
InChIKeyLLJFGQQVKSJGBX-UHFFFAOYSA-N
MW201.29 g/mol
LogP0.85
Rot. Bonds3

About N-methyl-1-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)methanamine

N-methyl-1-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)methanamine (PubChem CID 129171466) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is N-methyl-1-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)methanamine
PubChem CID129171466
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC NameN-methyl-1-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)methanamine
SMILESCNCC1=CC(S(C)(=O)=O)=CCC1
InChIInChI=1S/C9H15NO2S/c1-10-7-8-4-3-5-9(6-8)13(2,11)12/h5-6,10H,3-4,7H2,1-2H3
InChIKeyLLJFGQQVKSJGBX-UHFFFAOYSA-N
XLogP0.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 129171297
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N-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine
CID 143091925
ethane;(Z,2Z)-N-methyl-2-(1-methylsulfonylprop-2-enylidene)hex-3-en-1-amine
CID 143346666
N-[(5-sulfonylcyclohexa-1,3-dien-1-yl)methyl]ethanamine
CID 175816306
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CID 79879568
4-(2-Methylsulfonylethylidene)piperidine
CID 79879974
3-(2-Methylsulfonylethylidene)piperidine
CID 79880617
(3Z)-3-(2-ethylsulfonylethylidene)piperidine
CID 106735216
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CID 106735217
(3Z)-3-(2-propan-2-ylsulfonylethylidene)piperidine
CID 106735218

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)methanamine?
The IUPAC name of N-methyl-1-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)methanamine (CID 129171466) is N-methyl-1-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)methanamine.
What is the SMILES notation for N-methyl-1-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)methanamine?
The canonical SMILES for N-methyl-1-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)methanamine is CNCC1=CC(S(C)(=O)=O)=CCC1.
What is the InChIKey of N-methyl-1-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)methanamine?
The InChIKey is LLJFGQQVKSJGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-10-7-8-4-3-5-9(6-8)13(2,11)12/h5-6,10H,3-4,7H2,1-2H3.
What are the key properties of N-methyl-1-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)methanamine?
N-methyl-1-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)methanamine has a molecular weight of 201.29 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)methanamine is sourced from PubChem (CID 129171466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).