3-bromo-4-(4-tert-butylphenyl)sulfanylaniline

C16H18BrNS — CID 63538885

IUPAC3-bromo-4-(4-tert-butylphenyl)sulfanylaniline
SMILESCC(C)(C)c1ccc(Sc2ccc(N)cc2Br)cc1
InChIInChI=1S/C16H18BrNS/c1-16(2,3)11-4-7-13(8-5-11)19-15-9-6-12(18)10-14(15)17/h4-10H,18H2,1-3H3
InChIKeyTXHUUUNESXBZQQ-UHFFFAOYSA-N
MW336.30 g/mol
LogP5.48
Rot. Bonds2

About 3-bromo-4-(4-tert-butylphenyl)sulfanylaniline

3-bromo-4-(4-tert-butylphenyl)sulfanylaniline (PubChem CID 63538885) has the molecular formula C16H18BrNS and a molecular weight of 336.30 g/mol. Its IUPAC name is 3-bromo-4-(4-tert-butylphenyl)sulfanylaniline.

Molecular Properties

Compound Name3-bromo-4-(4-tert-butylphenyl)sulfanylaniline
PubChem CID63538885
Molecular FormulaC16H18BrNS
Molecular Weight336.30 g/mol
Exact Mass335.03
IUPAC Name3-bromo-4-(4-tert-butylphenyl)sulfanylaniline
SMILESCC(C)(C)c1ccc(Sc2ccc(N)cc2Br)cc1
InChIInChI=1S/C16H18BrNS/c1-16(2,3)11-4-7-13(8-5-11)19-15-9-6-12(18)10-14(15)17/h4-10H,18H2,1-3H3
InChIKeyTXHUUUNESXBZQQ-UHFFFAOYSA-N
XLogP5.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.30
LogP ≤ 55.48
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)sulfanylaniline?
The IUPAC name of 3-bromo-4-(4-tert-butylphenyl)sulfanylaniline (CID 63538885) is 3-bromo-4-(4-tert-butylphenyl)sulfanylaniline.
What is the SMILES notation for 3-bromo-4-(4-tert-butylphenyl)sulfanylaniline?
The canonical SMILES for 3-bromo-4-(4-tert-butylphenyl)sulfanylaniline is CC(C)(C)c1ccc(Sc2ccc(N)cc2Br)cc1.
What is the InChIKey of 3-bromo-4-(4-tert-butylphenyl)sulfanylaniline?
The InChIKey is TXHUUUNESXBZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNS/c1-16(2,3)11-4-7-13(8-5-11)19-15-9-6-12(18)10-14(15)17/h4-10H,18H2,1-3H3.
What are the key properties of 3-bromo-4-(4-tert-butylphenyl)sulfanylaniline?
3-bromo-4-(4-tert-butylphenyl)sulfanylaniline has a molecular weight of 336.30 g/mol, XLogP of 5.48, 2 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)sulfanylaniline is sourced from PubChem (CID 63538885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).