1-(2,3-dichlorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine

C13H17Cl2NS2 — CID 113299545

IUPAC1-(2,3-dichlorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
SMILESCNC(c1cccc(Cl)c1Cl)C1SCCSC1C
InChIInChI=1S/C13H17Cl2NS2/c1-8-13(18-7-6-17-8)12(16-2)9-4-3-5-10(14)11(9)15/h3-5,8,12-13,16H,6-7H2,1-2H3
InChIKeyIGPZAGDFRYIHDJ-UHFFFAOYSA-N
MW322.33 g/mol
LogP4.49
Rot. Bonds3

About 1-(2,3-dichlorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine

1-(2,3-dichlorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine (PubChem CID 113299545) has the molecular formula C13H17Cl2NS2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
PubChem CID113299545
Molecular FormulaC13H17Cl2NS2
Molecular Weight322.33 g/mol
Exact Mass321.02
IUPAC Name1-(2,3-dichlorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
SMILESCNC(c1cccc(Cl)c1Cl)C1SCCSC1C
InChIInChI=1S/C13H17Cl2NS2/c1-8-13(18-7-6-17-8)12(16-2)9-4-3-5-10(14)11(9)15/h3-5,8,12-13,16H,6-7H2,1-2H3
InChIKeyIGPZAGDFRYIHDJ-UHFFFAOYSA-N
XLogP4.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-5-fluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 105395374
1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 114730533
1-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 114746006
N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[2-(trifluoromethoxy)phenyl]methanamine
CID 115386818
N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(2,3,4-trifluorophenyl)methanamine
CID 115386909
1-(2,3-dichlorophenyl)-N-methyl-1-(3-methylcyclopentyl)methanamine
CID 65413766
1-(3-methoxyphenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 113299540
1-(2,3-dichlorophenyl)-1-(4-ethylcyclohexyl)-N-methylmethanamine
CID 65392706
[(3-methyl-1,4-dithian-2-yl)-(2-methylphenyl)methyl]hydrazine
CID 105259440
1-(2-chlorophenyl)-N-methyl-1-(thiolan-2-yl)methanamine
CID 80621667
1-(2,3-dichlorophenyl)-1-(2,3-dihydro-1H-inden-1-yl)-N-methylmethanamine
CID 65406109
N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[4-(trifluoromethyl)phenyl]methanamine
CID 115386985

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine?
The IUPAC name of 1-(2,3-dichlorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine (CID 113299545) is 1-(2,3-dichlorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine?
The canonical SMILES for 1-(2,3-dichlorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine is CNC(c1cccc(Cl)c1Cl)C1SCCSC1C.
What is the InChIKey of 1-(2,3-dichlorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine?
The InChIKey is IGPZAGDFRYIHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NS2/c1-8-13(18-7-6-17-8)12(16-2)9-4-3-5-10(14)11(9)15/h3-5,8,12-13,16H,6-7H2,1-2H3.
What are the key properties of 1-(2,3-dichlorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine?
1-(2,3-dichlorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine has a molecular weight of 322.33 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine is sourced from PubChem (CID 113299545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).