3-[(4-bromothiophen-2-yl)methylsulfinyl]-5-fluoroaniline

C11H9BrFNOS2 — CID 81182188

IUPAC3-[(4-bromothiophen-2-yl)methylsulfinyl]-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)Cc2cc(Br)cs2)c1
InChIInChI=1S/C11H9BrFNOS2/c12-7-1-10(16-5-7)6-17(15)11-3-8(13)2-9(14)4-11/h1-5H,6,14H2
InChIKeyBTZJIYQTXLXLDB-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.54
Rot. Bonds3

About 3-[(4-bromothiophen-2-yl)methylsulfinyl]-5-fluoroaniline

3-[(4-bromothiophen-2-yl)methylsulfinyl]-5-fluoroaniline (PubChem CID 81182188) has the molecular formula C11H9BrFNOS2 and a molecular weight of 334.24 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methylsulfinyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methylsulfinyl]-5-fluoroaniline
PubChem CID81182188
Molecular FormulaC11H9BrFNOS2
Molecular Weight334.24 g/mol
Exact Mass332.93
IUPAC Name3-[(4-bromothiophen-2-yl)methylsulfinyl]-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)Cc2cc(Br)cs2)c1
InChIInChI=1S/C11H9BrFNOS2/c12-7-1-10(16-5-7)6-17(15)11-3-8(13)2-9(14)4-11/h1-5H,6,14H2
InChIKeyBTZJIYQTXLXLDB-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

4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline
CID 81181493
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline
CID 81181942
3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline
CID 81181698
3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline
CID 81182107
3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline
CID 112651610
3-fluoro-5-heptylsulfinylaniline
CID 81181941
3-fluoro-5-(2-pyrrolidin-1-ylethylsulfinyl)aniline
CID 114015324
3-bromo-5-fluoroaniline
CID 15020155
3-fluoro-5-propan-2-ylsulfinylaniline
CID 81182017
2-(4-bromothiophen-2-yl)-1-(3,5-difluorophenyl)ethanone
CID 55096078
(4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297900
N-[(4-bromothiophen-2-yl)methyl]-1-(3,5-difluorophenyl)methanamine
CID 115579770

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methylsulfinyl]-5-fluoroaniline?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methylsulfinyl]-5-fluoroaniline (CID 81182188) is 3-[(4-bromothiophen-2-yl)methylsulfinyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methylsulfinyl]-5-fluoroaniline?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methylsulfinyl]-5-fluoroaniline is Nc1cc(F)cc(S(=O)Cc2cc(Br)cs2)c1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methylsulfinyl]-5-fluoroaniline?
The InChIKey is BTZJIYQTXLXLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNOS2/c12-7-1-10(16-5-7)6-17(15)11-3-8(13)2-9(14)4-11/h1-5H,6,14H2.
What are the key properties of 3-[(4-bromothiophen-2-yl)methylsulfinyl]-5-fluoroaniline?
3-[(4-bromothiophen-2-yl)methylsulfinyl]-5-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 3-[(4-bromothiophen-2-yl)methylsulfinyl]-5-fluoroaniline is sourced from PubChem (CID 81182188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).