3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-5-fluoroaniline

C15H14FNOS2 — CID 81182682

IUPAC3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)CC2Cc3ccccc3S2)c1
InChIInChI=1S/C15H14FNOS2/c16-11-6-12(17)8-14(7-11)20(18)9-13-5-10-3-1-2-4-15(10)19-13/h1-4,6-8,13H,5,9,17H2
InChIKeyMDGXGQZFULQSLP-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.23
Rot. Bonds3

About 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-5-fluoroaniline

3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-5-fluoroaniline (PubChem CID 81182682) has the molecular formula C15H14FNOS2 and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-5-fluoroaniline.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-5-fluoroaniline
PubChem CID81182682
Molecular FormulaC15H14FNOS2
Molecular Weight307.42 g/mol
Exact Mass307.05
IUPAC Name3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)CC2Cc3ccccc3S2)c1
InChIInChI=1S/C15H14FNOS2/c16-11-6-12(17)8-14(7-11)20(18)9-13-5-10-3-1-2-4-15(10)19-13/h1-4,6-8,13H,5,9,17H2
InChIKeyMDGXGQZFULQSLP-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-5-fluoroaniline?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-5-fluoroaniline (CID 81182682) is 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-5-fluoroaniline.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-5-fluoroaniline?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-5-fluoroaniline is Nc1cc(F)cc(S(=O)CC2Cc3ccccc3S2)c1.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-5-fluoroaniline?
The InChIKey is MDGXGQZFULQSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNOS2/c16-11-6-12(17)8-14(7-11)20(18)9-13-5-10-3-1-2-4-15(10)19-13/h1-4,6-8,13H,5,9,17H2.
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-5-fluoroaniline?
3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-5-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 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-5-fluoroaniline is sourced from PubChem (CID 81182682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).