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

C15H14ClNOS — CID 81180134

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-chloroaniline
SMILESNc1ccc(Cl)cc1S(=O)CC1Cc2ccccc21
InChIInChI=1S/C15H14ClNOS/c16-12-5-6-14(17)15(8-12)19(18)9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9,17H2
InChIKeyNCGVLUVBSQHEKE-UHFFFAOYSA-N
MW291.80 g/mol
LogP3.37
Rot. Bonds3

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-chloroaniline (PubChem CID 81180134) has the molecular formula C15H14ClNOS and a molecular weight of 291.80 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-chloroaniline.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-chloroaniline
PubChem CID81180134
Molecular FormulaC15H14ClNOS
Molecular Weight291.80 g/mol
Exact Mass291.05
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-chloroaniline
SMILESNc1ccc(Cl)cc1S(=O)CC1Cc2ccccc21
InChIInChI=1S/C15H14ClNOS/c16-12-5-6-14(17)15(8-12)19(18)9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9,17H2
InChIKeyNCGVLUVBSQHEKE-UHFFFAOYSA-N
XLogP3.37
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 53.37
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-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-chloroaniline?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-chloroaniline (CID 81180134) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-chloroaniline.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-chloroaniline?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-chloroaniline is Nc1ccc(Cl)cc1S(=O)CC1Cc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-chloroaniline?
The InChIKey is NCGVLUVBSQHEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNOS/c16-12-5-6-14(17)15(8-12)19(18)9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9,17H2.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-chloroaniline?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-chloroaniline has a molecular weight of 291.80 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-chloroaniline is sourced from PubChem (CID 81180134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).