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

C15H14FNOS — CID 81183497

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1S(=O)CC1Cc2ccccc21
InChIInChI=1S/C15H14FNOS/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
InChIKeyDRKPENBMECUSHQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.86
Rot. Bonds3

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-fluoroaniline (PubChem CID 81183497) has the molecular formula C15H14FNOS and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-fluoroaniline
PubChem CID81183497
Molecular FormulaC15H14FNOS
Molecular Weight275.35 g/mol
Exact Mass275.08
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1S(=O)CC1Cc2ccccc21
InChIInChI=1S/C15H14FNOS/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
InChIKeyDRKPENBMECUSHQ-UHFFFAOYSA-N
XLogP2.86
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-Fluorophenyl)methylsulfanyl]aniline
CID 4369752
1-(2-fluorophenyl)-N-[2-(methylsulfanyl)phenyl]methanesulfonamide
CID 17741220
2-Benzylsulfanyl-5-fluoroaniline
CID 28412330
5-Fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline
CID 43304357
2-Benzylsulfanyl-4-fluoroaniline
CID 62377673
4-Fluoro-2-[1-(4-methylsulfinylphenyl)ethyl]aniline
CID 140406646
2-[(S)-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]sulfinyl]aniline
CID 141459166
2-[(S)-[(1S)-1-[3-(trifluoromethyl)phenyl]propyl]sulfinyl]aniline
CID 141459183
2-Fluoro-3-(2-methylsulfinylphenyl)aniline
CID 169619960
2-Fluoro-5-(2-methylsulfinylphenyl)aniline
CID 171455174
2-Fluoro-4-(2-methylsulfinylphenyl)aniline
CID 171456563
[3-Amino-4-(2-fluorophenyl)sulfanylphenyl]methanesulfinate
CID 175323977

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-fluoroaniline?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-fluoroaniline (CID 81183497) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-fluoroaniline.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-fluoroaniline?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-fluoroaniline is Nc1ccc(F)cc1S(=O)CC1Cc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-fluoroaniline?
The InChIKey is DRKPENBMECUSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNOS/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-fluoroaniline?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-fluoroaniline has a molecular weight of 275.35 g/mol, XLogP of 2.86, 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-fluoroaniline is sourced from PubChem (CID 81183497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).