1-[2-chloro-4-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine

C16H17Cl2NS — CID 103288710

IUPAC1-[2-chloro-4-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(SCc2ccccc2Cl)cc1Cl
InChIInChI=1S/C16H17Cl2NS/c1-11(19-2)14-8-7-13(9-16(14)18)20-10-12-5-3-4-6-15(12)17/h3-9,11,19H,10H2,1-2H3
InChIKeyGEUCICHLVLKMIK-UHFFFAOYSA-N
MW326.29 g/mol
LogP5.57
Rot. Bonds5

About 1-[2-chloro-4-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine

1-[2-chloro-4-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine (PubChem CID 103288710) has the molecular formula C16H17Cl2NS and a molecular weight of 326.29 g/mol. Its IUPAC name is 1-[2-chloro-4-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-chloro-4-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
PubChem CID103288710
Molecular FormulaC16H17Cl2NS
Molecular Weight326.29 g/mol
Exact Mass325.05
IUPAC Name1-[2-chloro-4-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(SCc2ccccc2Cl)cc1Cl
InChIInChI=1S/C16H17Cl2NS/c1-11(19-2)14-8-7-13(9-16(14)18)20-10-12-5-3-4-6-15(12)17/h3-9,11,19H,10H2,1-2H3
InChIKeyGEUCICHLVLKMIK-UHFFFAOYSA-N
XLogP5.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.29
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 103288708
1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 114790583
1-[4-[(2,3-dichlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 107310191
(1S)-1-(2-chlorophenyl)-N-methylethanamine
CID 30073865
1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 103288726
4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile
CID 103288473
(1S)-1-(2-chloro-4-ethylphenyl)-N-methylethanamine;ethane
CID 142237879
1-[2-chloro-4-(3-methylbutylsulfanyl)phenyl]-N-ethylethanamine
CID 107750950
1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 103050220
1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine
CID 66153716
1-[4-(2-chlorophenyl)sulfanylphenyl]-N-methylethanamine
CID 43286279
(1R)-1-[2-[(2-chlorophenyl)methylsulfanyl]-5-fluorophenyl]ethanamine
CID 103288661

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine?
The IUPAC name of 1-[2-chloro-4-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine (CID 103288710) is 1-[2-chloro-4-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[2-chloro-4-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[2-chloro-4-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine is CNC(C)c1ccc(SCc2ccccc2Cl)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine?
The InChIKey is GEUCICHLVLKMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NS/c1-11(19-2)14-8-7-13(9-16(14)18)20-10-12-5-3-4-6-15(12)17/h3-9,11,19H,10H2,1-2H3.
What are the key properties of 1-[2-chloro-4-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine?
1-[2-chloro-4-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine has a molecular weight of 326.29 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine is sourced from PubChem (CID 103288710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).