[2-bromo-6-(4-tert-butylphenyl)sulfanylphenyl]methanamine

C17H20BrNS — CID 114884650

IUPAC[2-bromo-6-(4-tert-butylphenyl)sulfanylphenyl]methanamine
SMILESCC(C)(C)c1ccc(Sc2cccc(Br)c2CN)cc1
InChIInChI=1S/C17H20BrNS/c1-17(2,3)12-7-9-13(10-8-12)20-16-6-4-5-15(18)14(16)11-19/h4-10H,11,19H2,1-3H3
InChIKeyHUWWPRGXRSOOEK-UHFFFAOYSA-N
MW350.33 g/mol
LogP5.36
Rot. Bonds3

About [2-bromo-6-(4-tert-butylphenyl)sulfanylphenyl]methanamine

[2-bromo-6-(4-tert-butylphenyl)sulfanylphenyl]methanamine (PubChem CID 114884650) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is [2-bromo-6-(4-tert-butylphenyl)sulfanylphenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-6-(4-tert-butylphenyl)sulfanylphenyl]methanamine
PubChem CID114884650
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC Name[2-bromo-6-(4-tert-butylphenyl)sulfanylphenyl]methanamine
SMILESCC(C)(C)c1ccc(Sc2cccc(Br)c2CN)cc1
InChIInChI=1S/C17H20BrNS/c1-17(2,3)12-7-9-13(10-8-12)20-16-6-4-5-15(18)14(16)11-19/h4-10H,11,19H2,1-3H3
InChIKeyHUWWPRGXRSOOEK-UHFFFAOYSA-N
XLogP5.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-(4-tert-butylphenyl)sulfanylphenyl]methanamine?
The IUPAC name of [2-bromo-6-(4-tert-butylphenyl)sulfanylphenyl]methanamine (CID 114884650) is [2-bromo-6-(4-tert-butylphenyl)sulfanylphenyl]methanamine.
What is the SMILES notation for [2-bromo-6-(4-tert-butylphenyl)sulfanylphenyl]methanamine?
The canonical SMILES for [2-bromo-6-(4-tert-butylphenyl)sulfanylphenyl]methanamine is CC(C)(C)c1ccc(Sc2cccc(Br)c2CN)cc1.
What is the InChIKey of [2-bromo-6-(4-tert-butylphenyl)sulfanylphenyl]methanamine?
The InChIKey is HUWWPRGXRSOOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c1-17(2,3)12-7-9-13(10-8-12)20-16-6-4-5-15(18)14(16)11-19/h4-10H,11,19H2,1-3H3.
What are the key properties of [2-bromo-6-(4-tert-butylphenyl)sulfanylphenyl]methanamine?
[2-bromo-6-(4-tert-butylphenyl)sulfanylphenyl]methanamine has a molecular weight of 350.33 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-(4-tert-butylphenyl)sulfanylphenyl]methanamine is sourced from PubChem (CID 114884650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).