4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-2-fluoroaniline

C15H14FNOS2 — CID 81191335

IUPAC4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-2-fluoroaniline
SMILESNc1ccc(S(=O)CC2Cc3ccccc3S2)cc1F
InChIInChI=1S/C15H14FNOS2/c16-13-8-12(5-6-14(13)17)20(18)9-11-7-10-3-1-2-4-15(10)19-11/h1-6,8,11H,7,9,17H2
InChIKeyWFDQWHOJNRZONM-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.23
Rot. Bonds3

About 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-2-fluoroaniline

4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-2-fluoroaniline (PubChem CID 81191335) has the molecular formula C15H14FNOS2 and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-2-fluoroaniline.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-2-fluoroaniline
PubChem CID81191335
Molecular FormulaC15H14FNOS2
Molecular Weight307.42 g/mol
Exact Mass307.05
IUPAC Name4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-2-fluoroaniline
SMILESNc1ccc(S(=O)CC2Cc3ccccc3S2)cc1F
InChIInChI=1S/C15H14FNOS2/c16-13-8-12(5-6-14(13)17)20(18)9-11-7-10-3-1-2-4-15(10)19-11/h1-6,8,11H,7,9,17H2
InChIKeyWFDQWHOJNRZONM-UHFFFAOYSA-N
XLogP3.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-2-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-2-fluoroaniline?
The IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-2-fluoroaniline (CID 81191335) is 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-2-fluoroaniline.
What is the SMILES notation for 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-2-fluoroaniline?
The canonical SMILES for 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-2-fluoroaniline is Nc1ccc(S(=O)CC2Cc3ccccc3S2)cc1F.
What is the InChIKey of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-2-fluoroaniline?
The InChIKey is WFDQWHOJNRZONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNOS2/c16-13-8-12(5-6-14(13)17)20(18)9-11-7-10-3-1-2-4-15(10)19-11/h1-6,8,11H,7,9,17H2.
What are the key properties of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-2-fluoroaniline?
4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-2-fluoroaniline has a molecular weight of 307.42 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-2-fluoroaniline is sourced from PubChem (CID 81191335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).