3-bromo-4-(thiophen-2-ylsulfinylmethyl)aniline

C11H10BrNOS2 — CID 61287616

IUPAC3-bromo-4-(thiophen-2-ylsulfinylmethyl)aniline
SMILESNc1ccc(CS(=O)c2cccs2)c(Br)c1
InChIInChI=1S/C11H10BrNOS2/c12-10-6-9(13)4-3-8(10)7-16(14)11-2-1-5-15-11/h1-6H,7,13H2
InChIKeyTZYVWINPUKBJKF-UHFFFAOYSA-N
MW316.25 g/mol
LogP3.40
Rot. Bonds3

About 3-bromo-4-(thiophen-2-ylsulfinylmethyl)aniline

3-bromo-4-(thiophen-2-ylsulfinylmethyl)aniline (PubChem CID 61287616) has the molecular formula C11H10BrNOS2 and a molecular weight of 316.25 g/mol. Its IUPAC name is 3-bromo-4-(thiophen-2-ylsulfinylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(thiophen-2-ylsulfinylmethyl)aniline
PubChem CID61287616
Molecular FormulaC11H10BrNOS2
Molecular Weight316.25 g/mol
Exact Mass314.94
IUPAC Name3-bromo-4-(thiophen-2-ylsulfinylmethyl)aniline
SMILESNc1ccc(CS(=O)c2cccs2)c(Br)c1
InChIInChI=1S/C11H10BrNOS2/c12-10-6-9(13)4-3-8(10)7-16(14)11-2-1-5-15-11/h1-6H,7,13H2
InChIKeyTZYVWINPUKBJKF-UHFFFAOYSA-N
XLogP3.40
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(thiophen-2-ylsulfinylmethyl)aniline?
The IUPAC name of 3-bromo-4-(thiophen-2-ylsulfinylmethyl)aniline (CID 61287616) is 3-bromo-4-(thiophen-2-ylsulfinylmethyl)aniline.
What is the SMILES notation for 3-bromo-4-(thiophen-2-ylsulfinylmethyl)aniline?
The canonical SMILES for 3-bromo-4-(thiophen-2-ylsulfinylmethyl)aniline is Nc1ccc(CS(=O)c2cccs2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(thiophen-2-ylsulfinylmethyl)aniline?
The InChIKey is TZYVWINPUKBJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNOS2/c12-10-6-9(13)4-3-8(10)7-16(14)11-2-1-5-15-11/h1-6H,7,13H2.
What are the key properties of 3-bromo-4-(thiophen-2-ylsulfinylmethyl)aniline?
3-bromo-4-(thiophen-2-ylsulfinylmethyl)aniline has a molecular weight of 316.25 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(thiophen-2-ylsulfinylmethyl)aniline is sourced from PubChem (CID 61287616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).