N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine

C13H16Cl3NS — CID 80726014

IUPACN-[(2-methylthiolan-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine
SMILESCC1(CNCc2c(Cl)ccc(Cl)c2Cl)CCCS1
InChIInChI=1S/C13H16Cl3NS/c1-13(5-2-6-18-13)8-17-7-9-10(14)3-4-11(15)12(9)16/h3-4,17H,2,5-8H2,1H3
InChIKeyYWMYXOFIJNMBRM-UHFFFAOYSA-N
MW324.70 g/mol
LogP5.02
Rot. Bonds4

About N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine

N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine (PubChem CID 80726014) has the molecular formula C13H16Cl3NS and a molecular weight of 324.70 g/mol. Its IUPAC name is N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine.

Molecular Properties

Compound NameN-[(2-methylthiolan-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine
PubChem CID80726014
Molecular FormulaC13H16Cl3NS
Molecular Weight324.70 g/mol
Exact Mass323.01
IUPAC NameN-[(2-methylthiolan-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine
SMILESCC1(CNCc2c(Cl)ccc(Cl)c2Cl)CCCS1
InChIInChI=1S/C13H16Cl3NS/c1-13(5-2-6-18-13)8-17-7-9-10(14)3-4-11(15)12(9)16/h3-4,17H,2,5-8H2,1H3
InChIKeyYWMYXOFIJNMBRM-UHFFFAOYSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.70
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-6-nitrophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80722454
1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 106816959
1-(2-chloro-3-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 112652185
N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 80726555
1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 106263585
[5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-2-yl]methanol
CID 80528732
1-(5-ethylthiophen-2-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528559
1-(5-chloro-1,3-thiazol-2-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 104879343
1-(2-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528627
1-(5-methoxythiophen-2-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 115702799
1-(6-chloroimidazo[1,2-a]pyridin-2-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528815
N-(2,6-dichlorophenyl)-2-[(2-methylthiolan-2-yl)methylamino]acetamide
CID 80723780

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine?
The IUPAC name of N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine (CID 80726014) is N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine.
What is the SMILES notation for N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine?
The canonical SMILES for N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine is CC1(CNCc2c(Cl)ccc(Cl)c2Cl)CCCS1.
What is the InChIKey of N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine?
The InChIKey is YWMYXOFIJNMBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3NS/c1-13(5-2-6-18-13)8-17-7-9-10(14)3-4-11(15)12(9)16/h3-4,17H,2,5-8H2,1H3.
What are the key properties of N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine?
N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine has a molecular weight of 324.70 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine is sourced from PubChem (CID 80726014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).