3-bromo-5-(thiophen-2-ylsulfinylmethyl)aniline

C11H10BrNOS2 — CID 103351398

IUPAC3-bromo-5-(thiophen-2-ylsulfinylmethyl)aniline
SMILESNc1cc(Br)cc(CS(=O)c2cccs2)c1
InChIInChI=1S/C11H10BrNOS2/c12-9-4-8(5-10(13)6-9)7-16(14)11-2-1-3-15-11/h1-6H,7,13H2
InChIKeyMLWUUDBRRLWNNA-UHFFFAOYSA-N
MW316.25 g/mol
LogP3.40
Rot. Bonds3

About 3-bromo-5-(thiophen-2-ylsulfinylmethyl)aniline

3-bromo-5-(thiophen-2-ylsulfinylmethyl)aniline (PubChem CID 103351398) has the molecular formula C11H10BrNOS2 and a molecular weight of 316.25 g/mol. Its IUPAC name is 3-bromo-5-(thiophen-2-ylsulfinylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-(thiophen-2-ylsulfinylmethyl)aniline
PubChem CID103351398
Molecular FormulaC11H10BrNOS2
Molecular Weight316.25 g/mol
Exact Mass314.94
IUPAC Name3-bromo-5-(thiophen-2-ylsulfinylmethyl)aniline
SMILESNc1cc(Br)cc(CS(=O)c2cccs2)c1
InChIInChI=1S/C11H10BrNOS2/c12-9-4-8(5-10(13)6-9)7-16(14)11-2-1-3-15-11/h1-6H,7,13H2
InChIKeyMLWUUDBRRLWNNA-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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Related Compounds

3-bromo-4-(thiophen-2-ylsulfinylmethyl)aniline
CID 61287616
3-bromo-5-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
CID 103351423
3-bromo-5-(propan-2-ylsulfinylmethyl)aniline
CID 103351412
3-bromo-5-(tert-butylsulfinylmethyl)aniline
CID 103351396
4-(thiophen-2-ylsulfinylmethyl)-3-(trifluoromethyl)aniline
CID 81116978
4-chloro-2-(thiophen-2-ylsulfinylmethyl)aniline
CID 79582643
3-bromo-5-(3-methylbutylsulfinylmethyl)aniline
CID 107753873
[4-fluoro-2-(thiophen-2-ylsulfinylmethyl)phenyl]methanamine
CID 81329556
3-bromo-5-(oxan-4-ylsulfinylmethyl)aniline
CID 103351420
3-[(3-bromophenyl)methylsulfinyl]aniline
CID 81181362
3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline
CID 82841129
3-bromo-4-(thiophen-2-ylmethylsulfinyl)aniline
CID 82841394

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(thiophen-2-ylsulfinylmethyl)aniline?
The IUPAC name of 3-bromo-5-(thiophen-2-ylsulfinylmethyl)aniline (CID 103351398) is 3-bromo-5-(thiophen-2-ylsulfinylmethyl)aniline.
What is the SMILES notation for 3-bromo-5-(thiophen-2-ylsulfinylmethyl)aniline?
The canonical SMILES for 3-bromo-5-(thiophen-2-ylsulfinylmethyl)aniline is Nc1cc(Br)cc(CS(=O)c2cccs2)c1.
What is the InChIKey of 3-bromo-5-(thiophen-2-ylsulfinylmethyl)aniline?
The InChIKey is MLWUUDBRRLWNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNOS2/c12-9-4-8(5-10(13)6-9)7-16(14)11-2-1-3-15-11/h1-6H,7,13H2.
What are the key properties of 3-bromo-5-(thiophen-2-ylsulfinylmethyl)aniline?
3-bromo-5-(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-5-(thiophen-2-ylsulfinylmethyl)aniline is sourced from PubChem (CID 103351398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).