[5-bromo-2-(3,4-dichlorophenyl)sulfanylphenyl]methanamine

C13H10BrCl2NS — CID 114893865

IUPAC[5-bromo-2-(3,4-dichlorophenyl)sulfanylphenyl]methanamine
SMILESNCc1cc(Br)ccc1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10BrCl2NS/c14-9-1-4-13(8(5-9)7-17)18-10-2-3-11(15)12(16)6-10/h1-6H,7,17H2
InChIKeyYXUOVHXGQXJMTG-UHFFFAOYSA-N
MW363.11 g/mol
LogP5.37
Rot. Bonds3

About [5-bromo-2-(3,4-dichlorophenyl)sulfanylphenyl]methanamine

[5-bromo-2-(3,4-dichlorophenyl)sulfanylphenyl]methanamine (PubChem CID 114893865) has the molecular formula C13H10BrCl2NS and a molecular weight of 363.11 g/mol. Its IUPAC name is [5-bromo-2-(3,4-dichlorophenyl)sulfanylphenyl]methanamine.

Molecular Properties

Compound Name[5-bromo-2-(3,4-dichlorophenyl)sulfanylphenyl]methanamine
PubChem CID114893865
Molecular FormulaC13H10BrCl2NS
Molecular Weight363.11 g/mol
Exact Mass360.91
IUPAC Name[5-bromo-2-(3,4-dichlorophenyl)sulfanylphenyl]methanamine
SMILESNCc1cc(Br)ccc1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10BrCl2NS/c14-9-1-4-13(8(5-9)7-17)18-10-2-3-11(15)12(16)6-10/h1-6H,7,17H2
InChIKeyYXUOVHXGQXJMTG-UHFFFAOYSA-N
XLogP5.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.11
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(3,4-dichlorophenyl)sulfanylphenyl]methanamine?
The IUPAC name of [5-bromo-2-(3,4-dichlorophenyl)sulfanylphenyl]methanamine (CID 114893865) is [5-bromo-2-(3,4-dichlorophenyl)sulfanylphenyl]methanamine.
What is the SMILES notation for [5-bromo-2-(3,4-dichlorophenyl)sulfanylphenyl]methanamine?
The canonical SMILES for [5-bromo-2-(3,4-dichlorophenyl)sulfanylphenyl]methanamine is NCc1cc(Br)ccc1Sc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [5-bromo-2-(3,4-dichlorophenyl)sulfanylphenyl]methanamine?
The InChIKey is YXUOVHXGQXJMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl2NS/c14-9-1-4-13(8(5-9)7-17)18-10-2-3-11(15)12(16)6-10/h1-6H,7,17H2.
What are the key properties of [5-bromo-2-(3,4-dichlorophenyl)sulfanylphenyl]methanamine?
[5-bromo-2-(3,4-dichlorophenyl)sulfanylphenyl]methanamine has a molecular weight of 363.11 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(3,4-dichlorophenyl)sulfanylphenyl]methanamine is sourced from PubChem (CID 114893865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).