3-bromo-4-[(4-tert-butylphenyl)methylsulfanyl]aniline

C17H20BrNS — CID 82840587

IUPAC3-bromo-4-[(4-tert-butylphenyl)methylsulfanyl]aniline
SMILESCC(C)(C)c1ccc(CSc2ccc(N)cc2Br)cc1
InChIInChI=1S/C17H20BrNS/c1-17(2,3)13-6-4-12(5-7-13)11-20-16-9-8-14(19)10-15(16)18/h4-10H,11,19H2,1-3H3
InChIKeyZHSZZEHODJXZCS-UHFFFAOYSA-N
MW350.33 g/mol
LogP5.62
Rot. Bonds3

About 3-bromo-4-[(4-tert-butylphenyl)methylsulfanyl]aniline

3-bromo-4-[(4-tert-butylphenyl)methylsulfanyl]aniline (PubChem CID 82840587) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is 3-bromo-4-[(4-tert-butylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(4-tert-butylphenyl)methylsulfanyl]aniline
PubChem CID82840587
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC Name3-bromo-4-[(4-tert-butylphenyl)methylsulfanyl]aniline
SMILESCC(C)(C)c1ccc(CSc2ccc(N)cc2Br)cc1
InChIInChI=1S/C17H20BrNS/c1-17(2,3)13-6-4-12(5-7-13)11-20-16-9-8-14(19)10-15(16)18/h4-10H,11,19H2,1-3H3
InChIKeyZHSZZEHODJXZCS-UHFFFAOYSA-N
XLogP5.62
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 ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-tert-butylphenyl)methylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[(4-tert-butylphenyl)methylsulfanyl]aniline (CID 82840587) is 3-bromo-4-[(4-tert-butylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[(4-tert-butylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[(4-tert-butylphenyl)methylsulfanyl]aniline is CC(C)(C)c1ccc(CSc2ccc(N)cc2Br)cc1.
What is the InChIKey of 3-bromo-4-[(4-tert-butylphenyl)methylsulfanyl]aniline?
The InChIKey is ZHSZZEHODJXZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c1-17(2,3)13-6-4-12(5-7-13)11-20-16-9-8-14(19)10-15(16)18/h4-10H,11,19H2,1-3H3.
What are the key properties of 3-bromo-4-[(4-tert-butylphenyl)methylsulfanyl]aniline?
3-bromo-4-[(4-tert-butylphenyl)methylsulfanyl]aniline has a molecular weight of 350.33 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-tert-butylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 82840587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).