3-bromo-4-[(3-methylphenyl)methylsulfanyl]aniline

C14H14BrNS — CID 62771272

IUPAC3-bromo-4-[(3-methylphenyl)methylsulfanyl]aniline
SMILESCc1cccc(CSc2ccc(N)cc2Br)c1
InChIInChI=1S/C14H14BrNS/c1-10-3-2-4-11(7-10)9-17-14-6-5-12(16)8-13(14)15/h2-8H,9,16H2,1H3
InChIKeyFULWJZPKDXACHG-UHFFFAOYSA-N
MW308.24 g/mol
LogP4.63
Rot. Bonds3

About 3-bromo-4-[(3-methylphenyl)methylsulfanyl]aniline

3-bromo-4-[(3-methylphenyl)methylsulfanyl]aniline (PubChem CID 62771272) has the molecular formula C14H14BrNS and a molecular weight of 308.24 g/mol. Its IUPAC name is 3-bromo-4-[(3-methylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(3-methylphenyl)methylsulfanyl]aniline
PubChem CID62771272
Molecular FormulaC14H14BrNS
Molecular Weight308.24 g/mol
Exact Mass307.00
IUPAC Name3-bromo-4-[(3-methylphenyl)methylsulfanyl]aniline
SMILESCc1cccc(CSc2ccc(N)cc2Br)c1
InChIInChI=1S/C14H14BrNS/c1-10-3-2-4-11(7-10)9-17-14-6-5-12(16)8-13(14)15/h2-8H,9,16H2,1H3
InChIKeyFULWJZPKDXACHG-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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-methylphenyl)methylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[(3-methylphenyl)methylsulfanyl]aniline (CID 62771272) is 3-bromo-4-[(3-methylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[(3-methylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[(3-methylphenyl)methylsulfanyl]aniline is Cc1cccc(CSc2ccc(N)cc2Br)c1.
What is the InChIKey of 3-bromo-4-[(3-methylphenyl)methylsulfanyl]aniline?
The InChIKey is FULWJZPKDXACHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNS/c1-10-3-2-4-11(7-10)9-17-14-6-5-12(16)8-13(14)15/h2-8H,9,16H2,1H3.
What are the key properties of 3-bromo-4-[(3-methylphenyl)methylsulfanyl]aniline?
3-bromo-4-[(3-methylphenyl)methylsulfanyl]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 3-bromo-4-[(3-methylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 62771272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).