2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-methoxyaniline

C16H17NO2S — CID 81206722

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-methoxyaniline
SMILESCOc1ccc(N)c(S(=O)CC2Cc3ccccc32)c1
InChIInChI=1S/C16H17NO2S/c1-19-13-6-7-15(17)16(9-13)20(18)10-12-8-11-4-2-3-5-14(11)12/h2-7,9,12H,8,10,17H2,1H3
InChIKeyVCBPPLDXNPRQMY-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.72
Rot. Bonds4

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-methoxyaniline

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-methoxyaniline (PubChem CID 81206722) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-methoxyaniline.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-methoxyaniline
PubChem CID81206722
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-methoxyaniline
SMILESCOc1ccc(N)c(S(=O)CC2Cc3ccccc32)c1
InChIInChI=1S/C16H17NO2S/c1-19-13-6-7-15(17)16(9-13)20(18)10-12-8-11-4-2-3-5-14(11)12/h2-7,9,12H,8,10,17H2,1H3
InChIKeyVCBPPLDXNPRQMY-UHFFFAOYSA-N
XLogP2.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-methoxyaniline?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-methoxyaniline (CID 81206722) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-methoxyaniline.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-methoxyaniline?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-methoxyaniline is COc1ccc(N)c(S(=O)CC2Cc3ccccc32)c1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-methoxyaniline?
The InChIKey is VCBPPLDXNPRQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-19-13-6-7-15(17)16(9-13)20(18)10-12-8-11-4-2-3-5-14(11)12/h2-7,9,12H,8,10,17H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-methoxyaniline?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-methoxyaniline has a molecular weight of 287.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-methoxyaniline is sourced from PubChem (CID 81206722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).