3-[(4-bromophenyl)methylsulfinyl]aniline

C13H12BrNOS — CID 81180098

IUPAC3-[(4-bromophenyl)methylsulfinyl]aniline
SMILESNc1cccc(S(=O)Cc2ccc(Br)cc2)c1
InChIInChI=1S/C13H12BrNOS/c14-11-6-4-10(5-7-11)9-17(16)13-3-1-2-12(15)8-13/h1-8H,9,15H2
InChIKeyNTULVVCSWWCRES-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.34
Rot. Bonds3

About 3-[(4-bromophenyl)methylsulfinyl]aniline

3-[(4-bromophenyl)methylsulfinyl]aniline (PubChem CID 81180098) has the molecular formula C13H12BrNOS and a molecular weight of 310.22 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfinyl]aniline
PubChem CID81180098
Molecular FormulaC13H12BrNOS
Molecular Weight310.22 g/mol
Exact Mass308.98
IUPAC Name3-[(4-bromophenyl)methylsulfinyl]aniline
SMILESNc1cccc(S(=O)Cc2ccc(Br)cc2)c1
InChIInChI=1S/C13H12BrNOS/c14-11-6-4-10(5-7-11)9-17(16)13-3-1-2-12(15)8-13/h1-8H,9,15H2
InChIKeyNTULVVCSWWCRES-UHFFFAOYSA-N
XLogP3.34
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.34
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

3-[(3-bromophenyl)methylsulfinyl]aniline
CID 81181362
4-[(3-aminophenyl)sulfinylmethyl]phenol
CID 81181347
3-[(3,4-dichlorophenyl)methylsulfinyl]aniline
CID 81181088
4-[(3-aminophenyl)sulfinylmethyl]benzonitrile
CID 81180375
3-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81181267
4-[(4-bromophenyl)methylsulfinyl]aniline
CID 61368304
4-[(3-methylphenyl)sulfinylmethyl]aniline
CID 55138942
3-(3-aminophenyl)sulfinylsulfinylaniline
CID 102249291
3-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935213
3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]aniline
CID 106273387
3-(2-phenylethylsulfinyl)aniline
CID 81180374
2-(3-aminophenyl)sulfinylacetamide
CID 81180355

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfinyl]aniline?
The IUPAC name of 3-[(4-bromophenyl)methylsulfinyl]aniline (CID 81180098) is 3-[(4-bromophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfinyl]aniline?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfinyl]aniline is Nc1cccc(S(=O)Cc2ccc(Br)cc2)c1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfinyl]aniline?
The InChIKey is NTULVVCSWWCRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNOS/c14-11-6-4-10(5-7-11)9-17(16)13-3-1-2-12(15)8-13/h1-8H,9,15H2.
What are the key properties of 3-[(4-bromophenyl)methylsulfinyl]aniline?
3-[(4-bromophenyl)methylsulfinyl]aniline has a molecular weight of 310.22 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 81180098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).