4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline

C16H16BrNOS — CID 104768656

IUPAC4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline
SMILESNc1ccc(Br)cc1SCC1CCOc2ccccc21
InChIInChI=1S/C16H16BrNOS/c17-12-5-6-14(18)16(9-12)20-10-11-7-8-19-15-4-2-1-3-13(11)15/h1-6,9,11H,7-8,10,18H2
InChIKeyKXPLKSXGOGWVBI-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.69
Rot. Bonds3

About 4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline

4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline (PubChem CID 104768656) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is 4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline
PubChem CID104768656
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline
SMILESNc1ccc(Br)cc1SCC1CCOc2ccccc21
InChIInChI=1S/C16H16BrNOS/c17-12-5-6-14(18)16(9-12)20-10-11-7-8-19-15-4-2-1-3-13(11)15/h1-6,9,11H,7-8,10,18H2
InChIKeyKXPLKSXGOGWVBI-UHFFFAOYSA-N
XLogP4.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-4-methoxyaniline
CID 104768655
4-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
CID 79532990
4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline
CID 104768622
4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline
CID 104768616
5-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline
CID 104768072
[1-(3-bromophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethyl]hydrazine
CID 105198169
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
CID 79524687
1-(5-bromo-2-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol
CID 115831877
4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline
CID 79533178
1-(4-aminophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol
CID 106695578

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline?
The IUPAC name of 4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline (CID 104768656) is 4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline is Nc1ccc(Br)cc1SCC1CCOc2ccccc21.
What is the InChIKey of 4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline?
The InChIKey is KXPLKSXGOGWVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c17-12-5-6-14(18)16(9-12)20-10-11-7-8-19-15-4-2-1-3-13(11)15/h1-6,9,11H,7-8,10,18H2.
What are the key properties of 4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline?
4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline has a molecular weight of 350.28 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline is sourced from PubChem (CID 104768656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).