2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-fluoroaniline

C11H9BrFNOS2 — CID 81183161

IUPAC2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1S(=O)Cc1ccc(Br)s1
InChIInChI=1S/C11H9BrFNOS2/c12-11-4-2-8(16-11)6-17(15)10-5-7(13)1-3-9(10)14/h1-5H,6,14H2
InChIKeyZWBBFNOSXOHQGK-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.54
Rot. Bonds3

About 2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-fluoroaniline

2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-fluoroaniline (PubChem CID 81183161) has the molecular formula C11H9BrFNOS2 and a molecular weight of 334.24 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-fluoroaniline
PubChem CID81183161
Molecular FormulaC11H9BrFNOS2
Molecular Weight334.24 g/mol
Exact Mass332.93
IUPAC Name2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1S(=O)Cc1ccc(Br)s1
InChIInChI=1S/C11H9BrFNOS2/c12-11-4-2-8(16-11)6-17(15)10-5-7(13)1-3-9(10)14/h1-5H,6,14H2
InChIKeyZWBBFNOSXOHQGK-UHFFFAOYSA-N
XLogP3.54
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.54
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

2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-ethoxyaniline
CID 81175780
2-[(3-bromo-5-fluorophenyl)methylsulfinyl]-4-fluoroaniline
CID 81183920
2-[(3-bromophenyl)methylsulfinyl]-4-fluoroaniline
CID 81183845
4-fluoro-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline
CID 81183159
2-amino-N-[(5-bromothiophen-2-yl)methyl]-4-fluorobenzenesulfonamide
CID 61127561
2-amino-5-fluorobenzenesulfinamide
CID 142349691
2-(1-benzothiophen-3-ylmethylsulfinyl)-4-fluoroaniline
CID 81183166
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide
CID 106035109
(5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate
CID 113227804
(5-bromothiophen-2-yl)methanesulfinate
CID 175264944
2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline
CID 105376353
4-fluoro-2-nonylsulfinylaniline
CID 81182991

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-fluoroaniline?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-fluoroaniline (CID 81183161) is 2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-fluoroaniline?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-fluoroaniline is Nc1ccc(F)cc1S(=O)Cc1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-fluoroaniline?
The InChIKey is ZWBBFNOSXOHQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNOS2/c12-11-4-2-8(16-11)6-17(15)10-5-7(13)1-3-9(10)14/h1-5H,6,14H2.
What are the key properties of 2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-fluoroaniline?
2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-fluoroaniline has a molecular weight of 334.24 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-fluoroaniline is sourced from PubChem (CID 81183161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).