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

C16H16BrNOS — CID 115558623

IUPAC2-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline
SMILESNc1cc(CS(=O)c2ccc3c(c2)CCC3)ccc1Br
InChIInChI=1S/C16H16BrNOS/c17-15-7-4-11(8-16(15)18)10-20(19)14-6-5-12-2-1-3-13(12)9-14/h4-9H,1-3,10,18H2
InChIKeyJVSDNTDPLFRQAK-UHFFFAOYSA-N
MW350.28 g/mol
LogP3.83
Rot. Bonds3

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

2-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline (PubChem CID 115558623) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is 2-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline
PubChem CID115558623
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name2-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline
SMILESNc1cc(CS(=O)c2ccc3c(c2)CCC3)ccc1Br
InChIInChI=1S/C16H16BrNOS/c17-15-7-4-11(8-16(15)18)10-20(19)14-6-5-12-2-1-3-13(12)9-14/h4-9H,1-3,10,18H2
InChIKeyJVSDNTDPLFRQAK-UHFFFAOYSA-N
XLogP3.83
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 53.83
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 2-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline?
The IUPAC name of 2-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline (CID 115558623) is 2-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline.
What is the SMILES notation for 2-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline?
The canonical SMILES for 2-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline is Nc1cc(CS(=O)c2ccc3c(c2)CCC3)ccc1Br.
What is the InChIKey of 2-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline?
The InChIKey is JVSDNTDPLFRQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c17-15-7-4-11(8-16(15)18)10-20(19)14-6-5-12-2-1-3-13(12)9-14/h4-9H,1-3,10,18H2.
What are the key properties of 2-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline?
2-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline has a molecular weight of 350.28 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline is sourced from PubChem (CID 115558623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).