N-[cyclohexa-1,3-dien-1-yl(dihydroxy)-λ4-sulfanyl]-N-methylmethanamine

C8H15NO2S — CID 91496215

IUPACN-[cyclohexa-1,3-dien-1-yl(dihydroxy)-λ4-sulfanyl]-N-methylmethanamine
SMILESCN(C)S(O)(O)C1=CC=CCC1
InChIInChI=1S/C8H15NO2S/c1-9(2)12(10,11)8-6-4-3-5-7-8/h3-4,6,10-11H,5,7H2,1-2H3
InChIKeyHMLWTDAZBAKZPD-UHFFFAOYSA-N
MW189.28 g/mol
LogP2.45
Rot. Bonds2

About N-[cyclohexa-1,3-dien-1-yl(dihydroxy)-λ4-sulfanyl]-N-methylmethanamine

N-[cyclohexa-1,3-dien-1-yl(dihydroxy)-λ4-sulfanyl]-N-methylmethanamine (PubChem CID 91496215) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is N-[cyclohexa-1,3-dien-1-yl(dihydroxy)-λ4-sulfanyl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[cyclohexa-1,3-dien-1-yl(dihydroxy)-λ4-sulfanyl]-N-methylmethanamine
PubChem CID91496215
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC NameN-[cyclohexa-1,3-dien-1-yl(dihydroxy)-λ4-sulfanyl]-N-methylmethanamine
SMILESCN(C)S(O)(O)C1=CC=CCC1
InChIInChI=1S/C8H15NO2S/c1-9(2)12(10,11)8-6-4-3-5-7-8/h3-4,6,10-11H,5,7H2,1-2H3
InChIKeyHMLWTDAZBAKZPD-UHFFFAOYSA-N
XLogP2.45
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethylcyclohexa-1,3-diene-1-sulfonamide
CID 144812227
N-cyclohexa-1,5-dien-1-ylsulfanyl-N-methylmethanamine
CID 145577187
N,N-dimethylcyclohexa-1,5-diene-1-sulfonamide
CID 144786584

Frequently Asked Questions

What is the IUPAC name of N-[cyclohexa-1,3-dien-1-yl(dihydroxy)-λ4-sulfanyl]-N-methylmethanamine?
The IUPAC name of N-[cyclohexa-1,3-dien-1-yl(dihydroxy)-λ4-sulfanyl]-N-methylmethanamine (CID 91496215) is N-[cyclohexa-1,3-dien-1-yl(dihydroxy)-λ4-sulfanyl]-N-methylmethanamine.
What is the SMILES notation for N-[cyclohexa-1,3-dien-1-yl(dihydroxy)-λ4-sulfanyl]-N-methylmethanamine?
The canonical SMILES for N-[cyclohexa-1,3-dien-1-yl(dihydroxy)-λ4-sulfanyl]-N-methylmethanamine is CN(C)S(O)(O)C1=CC=CCC1.
What is the InChIKey of N-[cyclohexa-1,3-dien-1-yl(dihydroxy)-λ4-sulfanyl]-N-methylmethanamine?
The InChIKey is HMLWTDAZBAKZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-9(2)12(10,11)8-6-4-3-5-7-8/h3-4,6,10-11H,5,7H2,1-2H3.
What are the key properties of N-[cyclohexa-1,3-dien-1-yl(dihydroxy)-λ4-sulfanyl]-N-methylmethanamine?
N-[cyclohexa-1,3-dien-1-yl(dihydroxy)-λ4-sulfanyl]-N-methylmethanamine has a molecular weight of 189.28 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexa-1,3-dien-1-yl(dihydroxy)-λ4-sulfanyl]-N-methylmethanamine is sourced from PubChem (CID 91496215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).