4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline

C14H14BrNOS — CID 81182067

IUPAC4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline
SMILESCc1cc(S(=O)Cc2ccccc2Br)ccc1N
InChIInChI=1S/C14H14BrNOS/c1-10-8-12(6-7-14(10)16)18(17)9-11-4-2-3-5-13(11)15/h2-8H,9,16H2,1H3
InChIKeyMQHAABMWLDQUDF-UHFFFAOYSA-N
MW324.24 g/mol
LogP3.65
Rot. Bonds3

About 4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline

4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline (PubChem CID 81182067) has the molecular formula C14H14BrNOS and a molecular weight of 324.24 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline.

Molecular Properties

Compound Name4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline
PubChem CID81182067
Molecular FormulaC14H14BrNOS
Molecular Weight324.24 g/mol
Exact Mass323.00
IUPAC Name4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline
SMILESCc1cc(S(=O)Cc2ccccc2Br)ccc1N
InChIInChI=1S/C14H14BrNOS/c1-10-8-12(6-7-14(10)16)18(17)9-11-4-2-3-5-13(11)15/h2-8H,9,16H2,1H3
InChIKeyMQHAABMWLDQUDF-UHFFFAOYSA-N
XLogP3.65
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline
CID 81206744
4-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 103051912
4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline
CID 81181493
2-methyl-4-(2-phenylethylsulfinyl)aniline
CID 81182411
2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909576
4-bromo-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81206592
4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline
CID 82935438
2-bromo-3-[(4-methylphenyl)sulfinylmethyl]aniline
CID 114048900
2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid
CID 115463227
2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline
CID 81181742
4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 81182402
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190576

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline?
The IUPAC name of 4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline (CID 81182067) is 4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline.
What is the SMILES notation for 4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline?
The canonical SMILES for 4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline is Cc1cc(S(=O)Cc2ccccc2Br)ccc1N.
What is the InChIKey of 4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline?
The InChIKey is MQHAABMWLDQUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNOS/c1-10-8-12(6-7-14(10)16)18(17)9-11-4-2-3-5-13(11)15/h2-8H,9,16H2,1H3.
What are the key properties of 4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline?
4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline has a molecular weight of 324.24 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline is sourced from PubChem (CID 81182067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).