2-bromo-3-[(2-methylphenyl)sulfinylmethyl]aniline

C14H14BrNOS — CID 114048903

IUPAC2-bromo-3-[(2-methylphenyl)sulfinylmethyl]aniline
SMILESCc1ccccc1S(=O)Cc1cccc(N)c1Br
InChIInChI=1S/C14H14BrNOS/c1-10-5-2-3-8-13(10)18(17)9-11-6-4-7-12(16)14(11)15/h2-8H,9,16H2,1H3
InChIKeyHHPHSCCJNVVPHS-UHFFFAOYSA-N
MW324.24 g/mol
LogP3.65
Rot. Bonds3

About 2-bromo-3-[(2-methylphenyl)sulfinylmethyl]aniline

2-bromo-3-[(2-methylphenyl)sulfinylmethyl]aniline (PubChem CID 114048903) has the molecular formula C14H14BrNOS and a molecular weight of 324.24 g/mol. Its IUPAC name is 2-bromo-3-[(2-methylphenyl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name2-bromo-3-[(2-methylphenyl)sulfinylmethyl]aniline
PubChem CID114048903
Molecular FormulaC14H14BrNOS
Molecular Weight324.24 g/mol
Exact Mass323.00
IUPAC Name2-bromo-3-[(2-methylphenyl)sulfinylmethyl]aniline
SMILESCc1ccccc1S(=O)Cc1cccc(N)c1Br
InChIInChI=1S/C14H14BrNOS/c1-10-5-2-3-8-13(10)18(17)9-11-6-4-7-12(16)14(11)15/h2-8H,9,16H2,1H3
InChIKeyHHPHSCCJNVVPHS-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

2-bromo-3-[(4-methylphenyl)sulfinylmethyl]aniline
CID 114048900
4-bromo-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81206592
[4-[(2-methylphenyl)sulfinylmethyl]phenyl]methanamine
CID 81328972
2-[(3-amino-2-methylphenyl)sulfinylmethyl]benzamide
CID 81191234
1-methyl-2-[(2-methylphenyl)sulfinylmethylsulfinyl]benzene
CID 163864796
2-[(2-fluorophenyl)sulfinylmethyl]aniline
CID 61302612
4-methoxy-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81207791
4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline
CID 81182067
3-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline
CID 81190635
3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline
CID 81191222
4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile
CID 114485215
4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline
CID 81206744

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[(2-methylphenyl)sulfinylmethyl]aniline?
The IUPAC name of 2-bromo-3-[(2-methylphenyl)sulfinylmethyl]aniline (CID 114048903) is 2-bromo-3-[(2-methylphenyl)sulfinylmethyl]aniline.
What is the SMILES notation for 2-bromo-3-[(2-methylphenyl)sulfinylmethyl]aniline?
The canonical SMILES for 2-bromo-3-[(2-methylphenyl)sulfinylmethyl]aniline is Cc1ccccc1S(=O)Cc1cccc(N)c1Br.
What is the InChIKey of 2-bromo-3-[(2-methylphenyl)sulfinylmethyl]aniline?
The InChIKey is HHPHSCCJNVVPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNOS/c1-10-5-2-3-8-13(10)18(17)9-11-6-4-7-12(16)14(11)15/h2-8H,9,16H2,1H3.
What are the key properties of 2-bromo-3-[(2-methylphenyl)sulfinylmethyl]aniline?
2-bromo-3-[(2-methylphenyl)sulfinylmethyl]aniline 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 2-bromo-3-[(2-methylphenyl)sulfinylmethyl]aniline is sourced from PubChem (CID 114048903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).