4-bromo-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)aniline

C15H14BrNS — CID 65342711

IUPAC4-bromo-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)aniline
SMILESNc1ccc(Br)cc1Sc1ccc2c(c1)CCC2
InChIInChI=1S/C15H14BrNS/c16-12-5-7-14(17)15(9-12)18-13-6-4-10-2-1-3-11(10)8-13/h4-9H,1-3,17H2
InChIKeyMYNPPISSMRYHAK-UHFFFAOYSA-N
MW320.26 g/mol
LogP4.67
Rot. Bonds2

About 4-bromo-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)aniline

4-bromo-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)aniline (PubChem CID 65342711) has the molecular formula C15H14BrNS and a molecular weight of 320.26 g/mol. Its IUPAC name is 4-bromo-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)aniline
PubChem CID65342711
Molecular FormulaC15H14BrNS
Molecular Weight320.26 g/mol
Exact Mass319.00
IUPAC Name4-bromo-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)aniline
SMILESNc1ccc(Br)cc1Sc1ccc2c(c1)CCC2
InChIInChI=1S/C15H14BrNS/c16-12-5-7-14(17)15(9-12)18-13-6-4-10-2-1-3-11(10)8-13/h4-9H,1-3,17H2
InChIKeyMYNPPISSMRYHAK-UHFFFAOYSA-N
XLogP4.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 54.67
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 4-bromo-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)aniline?
The IUPAC name of 4-bromo-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)aniline (CID 65342711) is 4-bromo-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)aniline.
What is the SMILES notation for 4-bromo-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)aniline?
The canonical SMILES for 4-bromo-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)aniline is Nc1ccc(Br)cc1Sc1ccc2c(c1)CCC2.
What is the InChIKey of 4-bromo-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)aniline?
The InChIKey is MYNPPISSMRYHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNS/c16-12-5-7-14(17)15(9-12)18-13-6-4-10-2-1-3-11(10)8-13/h4-9H,1-3,17H2.
What are the key properties of 4-bromo-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)aniline?
4-bromo-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)aniline has a molecular weight of 320.26 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)aniline is sourced from PubChem (CID 65342711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).