2-bromo-5-[(4-methylphenyl)sulfanylmethyl]aniline

C14H14BrNS — CID 115558316

IUPAC2-bromo-5-[(4-methylphenyl)sulfanylmethyl]aniline
SMILESCc1ccc(SCc2ccc(Br)c(N)c2)cc1
InChIInChI=1S/C14H14BrNS/c1-10-2-5-12(6-3-10)17-9-11-4-7-13(15)14(16)8-11/h2-8H,9,16H2,1H3
InChIKeyQQIUWXOWVUQMLP-UHFFFAOYSA-N
MW308.24 g/mol
LogP4.63
Rot. Bonds3

About 2-bromo-5-[(4-methylphenyl)sulfanylmethyl]aniline

2-bromo-5-[(4-methylphenyl)sulfanylmethyl]aniline (PubChem CID 115558316) has the molecular formula C14H14BrNS and a molecular weight of 308.24 g/mol. Its IUPAC name is 2-bromo-5-[(4-methylphenyl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(4-methylphenyl)sulfanylmethyl]aniline
PubChem CID115558316
Molecular FormulaC14H14BrNS
Molecular Weight308.24 g/mol
Exact Mass307.00
IUPAC Name2-bromo-5-[(4-methylphenyl)sulfanylmethyl]aniline
SMILESCc1ccc(SCc2ccc(Br)c(N)c2)cc1
InChIInChI=1S/C14H14BrNS/c1-10-2-5-12(6-3-10)17-9-11-4-7-13(15)14(16)8-11/h2-8H,9,16H2,1H3
InChIKeyQQIUWXOWVUQMLP-UHFFFAOYSA-N
XLogP4.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 54.63
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-1-methoxy-4-[(4-methylphenyl)sulfanylmethyl]benzene
CID 60672064
[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanamine
CID 43530260
2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline
CID 115558413
2-bromo-5-methylaniline;ethane
CID 170980783
1-chloro-4-[(4-methylphenyl)sulfanylmethyl]benzene
CID 11701538
2-bromo-5-ethylaniline;hydrochloride
CID 126796901
1-benzylsulfanyl-4-methylbenzene
CID 10940369
2-bromo-5-(1H-imidazol-2-ylsulfanylmethyl)aniline
CID 107779694
4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline
CID 79148201
5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole
CID 825356
2-amino-4-[(4-fluorophenyl)sulfanylmethyl]phenol
CID 43377097
5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66303876

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-methylphenyl)sulfanylmethyl]aniline?
The IUPAC name of 2-bromo-5-[(4-methylphenyl)sulfanylmethyl]aniline (CID 115558316) is 2-bromo-5-[(4-methylphenyl)sulfanylmethyl]aniline.
What is the SMILES notation for 2-bromo-5-[(4-methylphenyl)sulfanylmethyl]aniline?
The canonical SMILES for 2-bromo-5-[(4-methylphenyl)sulfanylmethyl]aniline is Cc1ccc(SCc2ccc(Br)c(N)c2)cc1.
What is the InChIKey of 2-bromo-5-[(4-methylphenyl)sulfanylmethyl]aniline?
The InChIKey is QQIUWXOWVUQMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNS/c1-10-2-5-12(6-3-10)17-9-11-4-7-13(15)14(16)8-11/h2-8H,9,16H2,1H3.
What are the key properties of 2-bromo-5-[(4-methylphenyl)sulfanylmethyl]aniline?
2-bromo-5-[(4-methylphenyl)sulfanylmethyl]aniline has a molecular weight of 308.24 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-methylphenyl)sulfanylmethyl]aniline is sourced from PubChem (CID 115558316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).