[2-bromo-6-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methanamine

C16H18BrNS — CID 114884689

IUPAC[2-bromo-6-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methanamine
SMILESCc1cc(C)cc(CSc2cccc(Br)c2CN)c1
InChIInChI=1S/C16H18BrNS/c1-11-6-12(2)8-13(7-11)10-19-16-5-3-4-15(17)14(16)9-18/h3-8H,9-10,18H2,1-2H3
InChIKeyWGOJAXFOTVNKIL-UHFFFAOYSA-N
MW336.30 g/mol
LogP4.82
Rot. Bonds4

About [2-bromo-6-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methanamine

[2-bromo-6-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methanamine (PubChem CID 114884689) has the molecular formula C16H18BrNS and a molecular weight of 336.30 g/mol. Its IUPAC name is [2-bromo-6-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-6-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methanamine
PubChem CID114884689
Molecular FormulaC16H18BrNS
Molecular Weight336.30 g/mol
Exact Mass335.03
IUPAC Name[2-bromo-6-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methanamine
SMILESCc1cc(C)cc(CSc2cccc(Br)c2CN)c1
InChIInChI=1S/C16H18BrNS/c1-11-6-12(2)8-13(7-11)10-19-16-5-3-4-15(17)14(16)9-18/h3-8H,9-10,18H2,1-2H3
InChIKeyWGOJAXFOTVNKIL-UHFFFAOYSA-N
XLogP4.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methanamine?
The IUPAC name of [2-bromo-6-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methanamine (CID 114884689) is [2-bromo-6-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methanamine.
What is the SMILES notation for [2-bromo-6-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methanamine?
The canonical SMILES for [2-bromo-6-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methanamine is Cc1cc(C)cc(CSc2cccc(Br)c2CN)c1.
What is the InChIKey of [2-bromo-6-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methanamine?
The InChIKey is WGOJAXFOTVNKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNS/c1-11-6-12(2)8-13(7-11)10-19-16-5-3-4-15(17)14(16)9-18/h3-8H,9-10,18H2,1-2H3.
What are the key properties of [2-bromo-6-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methanamine?
[2-bromo-6-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methanamine has a molecular weight of 336.30 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methanamine is sourced from PubChem (CID 114884689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).