1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine

C17H19Cl2NS — CID 103290913

IUPAC1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Cl)ccc1SCc1ccccc1Cl
InChIInChI=1S/C17H19Cl2NS/c1-2-15(20)10-13-9-14(18)7-8-17(13)21-11-12-5-3-4-6-16(12)19/h3-9,15H,2,10-11,20H2,1H3
InChIKeyYBUDJHLLLXEGMM-UHFFFAOYSA-N
MW340.32 g/mol
LogP5.57
Rot. Bonds6

About 1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine

1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine (PubChem CID 103290913) has the molecular formula C17H19Cl2NS and a molecular weight of 340.32 g/mol. Its IUPAC name is 1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine
PubChem CID103290913
Molecular FormulaC17H19Cl2NS
Molecular Weight340.32 g/mol
Exact Mass339.06
IUPAC Name1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Cl)ccc1SCc1ccccc1Cl
InChIInChI=1S/C17H19Cl2NS/c1-2-15(20)10-13-9-14(18)7-8-17(13)21-11-12-5-3-4-6-16(12)19/h3-9,15H,2,10-11,20H2,1H3
InChIKeyYBUDJHLLLXEGMM-UHFFFAOYSA-N
XLogP5.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.32
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-chloro-2-(furan-2-ylmethylsulfanyl)phenyl]butan-2-amine
CID 114866131
[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]methanol
CID 103290841
1-[5-chloro-2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine
CID 114865883
1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine
CID 114865854
1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine
CID 63817901
1-(2-benzylsulfanyl-5-chlorophenyl)propan-2-amine
CID 114865844
1-[2-(3-bromophenyl)sulfanyl-5-chlorophenyl]butan-2-amine
CID 114866330
1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethylpyrazol-4-yl]butan-2-amine
CID 103290885
1-(2,5-dichlorophenyl)-4-methylhexan-2-amine
CID 115863195
1-[5-chloro-2-(2-methylsulfanylphenoxy)phenyl]butan-2-amine
CID 114863168
5-chloro-2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybenzenecarboximidamide
CID 103288502
2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline
CID 130412250

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine?
The IUPAC name of 1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine (CID 103290913) is 1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine.
What is the SMILES notation for 1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine?
The canonical SMILES for 1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine is CCC(N)Cc1cc(Cl)ccc1SCc1ccccc1Cl.
What is the InChIKey of 1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine?
The InChIKey is YBUDJHLLLXEGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NS/c1-2-15(20)10-13-9-14(18)7-8-17(13)21-11-12-5-3-4-6-16(12)19/h3-9,15H,2,10-11,20H2,1H3.
What are the key properties of 1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine?
1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine has a molecular weight of 340.32 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine is sourced from PubChem (CID 103290913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).