4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline

C12H12BrNOS2 — CID 81181493

IUPAC4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline
SMILESCc1cc(S(=O)Cc2cc(Br)cs2)ccc1N
InChIInChI=1S/C12H12BrNOS2/c1-8-4-11(2-3-12(8)14)17(15)7-10-5-9(13)6-16-10/h2-6H,7,14H2,1H3
InChIKeyIVMGHSCDNYHLCK-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.71
Rot. Bonds3

About 4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline

4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline (PubChem CID 81181493) has the molecular formula C12H12BrNOS2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline
PubChem CID81181493
Molecular FormulaC12H12BrNOS2
Molecular Weight330.27 g/mol
Exact Mass328.95
IUPAC Name4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline
SMILESCc1cc(S(=O)Cc2cc(Br)cs2)ccc1N
InChIInChI=1S/C12H12BrNOS2/c1-8-4-11(2-3-12(8)14)17(15)7-10-5-9(13)6-16-10/h2-6H,7,14H2,1H3
InChIKeyIVMGHSCDNYHLCK-UHFFFAOYSA-N
XLogP3.71
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.71
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-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
CID 81182064
4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline
CID 81182067
3-[(4-bromothiophen-2-yl)methylsulfinyl]-5-fluoroaniline
CID 81182188
4-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfinyl]-2-methylaniline
CID 81181486
4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline
CID 82935438
4-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 103051912
4-(cyclopropylmethylsulfinyl)-2-methylaniline
CID 81182244
2-methyl-4-pentan-3-ylsulfinylaniline
CID 81181489
3-(4-amino-3-methylphenyl)sulfinylpropanamide
CID 81182245
4-amino-3-methylbenzenesulfinate
CID 57056703
4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline
CID 81184973
4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 81182402

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline (CID 81181493) is 4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline is Cc1cc(S(=O)Cc2cc(Br)cs2)ccc1N.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline?
The InChIKey is IVMGHSCDNYHLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNOS2/c1-8-4-11(2-3-12(8)14)17(15)7-10-5-9(13)6-16-10/h2-6H,7,14H2,1H3.
What are the key properties of 4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline?
4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline has a molecular weight of 330.27 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline is sourced from PubChem (CID 81181493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).