N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine

C13H20ClNO3S2 — CID 63805526

IUPACN-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(Cl)cccc1SCCS(C)(=O)=O
InChIInChI=1S/C13H20ClNO3S2/c1-18-7-6-15-10-11-12(14)4-3-5-13(11)19-8-9-20(2,16)17/h3-5,15H,6-10H2,1-2H3
InChIKeyCCAJKKQYVXVKOC-UHFFFAOYSA-N
MW337.89 g/mol
LogP2.21
Rot. Bonds9

About N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine

N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 63805526) has the molecular formula C13H20ClNO3S2 and a molecular weight of 337.89 g/mol. Its IUPAC name is N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
PubChem CID63805526
Molecular FormulaC13H20ClNO3S2
Molecular Weight337.89 g/mol
Exact Mass337.06
IUPAC NameN-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(Cl)cccc1SCCS(C)(=O)=O
InChIInChI=1S/C13H20ClNO3S2/c1-18-7-6-15-10-11-12(14)4-3-5-13(11)19-8-9-20(2,16)17/h3-5,15H,6-10H2,1-2H3
InChIKeyCCAJKKQYVXVKOC-UHFFFAOYSA-N
XLogP2.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.89
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine (CID 63805526) is N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1c(Cl)cccc1SCCS(C)(=O)=O.
What is the InChIKey of N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is CCAJKKQYVXVKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S2/c1-18-7-6-15-10-11-12(14)4-3-5-13(11)19-8-9-20(2,16)17/h3-5,15H,6-10H2,1-2H3.
What are the key properties of N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 337.89 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63805526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).