1-[3-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine

C17H19Cl2NS — CID 64666107

IUPAC1-[3-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1cccc(SCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H19Cl2NS/c1-3-20-12(2)14-5-4-6-15(10-14)21-11-13-7-8-16(18)17(19)9-13/h4-10,12,20H,3,11H2,1-2H3
InChIKeyWWYOVXYCQUMJCP-UHFFFAOYSA-N
MW340.32 g/mol
LogP5.96
Rot. Bonds6

About 1-[3-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine

1-[3-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine (PubChem CID 64666107) has the molecular formula C17H19Cl2NS and a molecular weight of 340.32 g/mol. Its IUPAC name is 1-[3-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[3-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
PubChem CID64666107
Molecular FormulaC17H19Cl2NS
Molecular Weight340.32 g/mol
Exact Mass339.06
IUPAC Name1-[3-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1cccc(SCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H19Cl2NS/c1-3-20-12(2)14-5-4-6-15(10-14)21-11-13-7-8-16(18)17(19)9-13/h4-10,12,20H,3,11H2,1-2H3
InChIKeyWWYOVXYCQUMJCP-UHFFFAOYSA-N
XLogP5.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.32
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine
CID 64666128
N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine
CID 79205935
1-[3-[(2,4-difluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 64664438
N-ethyl-1-[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]ethanamine
CID 112644505
N-ethyl-1-[3-[(1-methylimidazol-2-yl)methylsulfanyl]phenyl]ethanamine
CID 64664020
N-ethyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine
CID 64665076
N-ethyl-1-[3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]ethanamine
CID 64665074
N-ethyl-1-[3-(2-pyridin-3-ylethylsulfanyl)phenyl]ethanamine
CID 64664651
N-[1-[3-(2-methylpropylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64664023
1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine
CID 64663802
1-(3-bromophenyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine
CID 43426655
1-(3,4-dichlorophenyl)-N-ethyl-3-phenylsulfanylpropan-2-amine
CID 65143571

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine?
The IUPAC name of 1-[3-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine (CID 64666107) is 1-[3-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[3-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[3-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine is CCNC(C)c1cccc(SCc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1-[3-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine?
The InChIKey is WWYOVXYCQUMJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NS/c1-3-20-12(2)14-5-4-6-15(10-14)21-11-13-7-8-16(18)17(19)9-13/h4-10,12,20H,3,11H2,1-2H3.
What are the key properties of 1-[3-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine?
1-[3-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine has a molecular weight of 340.32 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine is sourced from PubChem (CID 64666107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).