N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine

C13H20ClNO2S2 — CID 63805872

IUPACN-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1c(Cl)cccc1SCCS(C)(=O)=O
InChIInChI=1S/C13H20ClNO2S2/c1-3-7-15-10-11-12(14)5-4-6-13(11)18-8-9-19(2,16)17/h4-6,15H,3,7-10H2,1-2H3
InChIKeyJAMGDAVFHMLSJU-UHFFFAOYSA-N
MW321.89 g/mol
LogP2.98
Rot. Bonds8

About N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine

N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 63805872) has the molecular formula C13H20ClNO2S2 and a molecular weight of 321.89 g/mol. Its IUPAC name is N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID63805872
Molecular FormulaC13H20ClNO2S2
Molecular Weight321.89 g/mol
Exact Mass321.06
IUPAC NameN-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1c(Cl)cccc1SCCS(C)(=O)=O
InChIInChI=1S/C13H20ClNO2S2/c1-3-7-15-10-11-12(14)5-4-6-13(11)18-8-9-19(2,16)17/h4-6,15H,3,7-10H2,1-2H3
InChIKeyJAMGDAVFHMLSJU-UHFFFAOYSA-N
XLogP2.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.89
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,6-dichlorophenyl)methyl]propan-1-amine;hydrochloride
CID 17290865
2-[3-chloro-2-(ethylaminomethyl)phenyl]sulfanylethanol
CID 63808921
1-(2-butylsulfanyl-6-chlorophenyl)-N-methylmethanamine
CID 63809779
3-[3-chloro-2-(propylaminomethyl)phenyl]sulfanylbutan-2-ol
CID 107772202
N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine
CID 63806922
2-chloro-6-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 55245659
N-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806289
N-[[2-(4-bromophenyl)sulfanyl-6-chlorophenyl]methyl]propan-1-amine
CID 63807977
[2-ethylsulfanyl-6-(2-methylsulfonylethylsulfanyl)phenyl]methanamine
CID 113385985
N-[(2-chloro-6-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63806578
N-[(2-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine
CID 63809780
N-[(2,6-dichlorophenyl)methyl]-2-[2-[(2,6-dichlorophenyl)methylamino]ethyldisulfanyl]ethanamine;hydrochloride
CID 15574751

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine (CID 63805872) is N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine is CCCNCc1c(Cl)cccc1SCCS(C)(=O)=O.
What is the InChIKey of N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is JAMGDAVFHMLSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S2/c1-3-7-15-10-11-12(14)5-4-6-13(11)18-8-9-19(2,16)17/h4-6,15H,3,7-10H2,1-2H3.
What are the key properties of N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine?
N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 321.89 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63805872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).