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

C15H12FNOS2 — CID 81183166

IUPAC2-(1-benzothiophen-3-ylmethylsulfinyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1S(=O)Cc1csc2ccccc12
InChIInChI=1S/C15H12FNOS2/c16-11-5-6-13(17)15(7-11)20(18)9-10-8-19-14-4-2-1-3-12(10)14/h1-8H,9,17H2
InChIKeyDJOVNNRPSAGMPE-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.93
Rot. Bonds3

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

2-(1-benzothiophen-3-ylmethylsulfinyl)-4-fluoroaniline (PubChem CID 81183166) has the molecular formula C15H12FNOS2 and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethylsulfinyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethylsulfinyl)-4-fluoroaniline
PubChem CID81183166
Molecular FormulaC15H12FNOS2
Molecular Weight305.40 g/mol
Exact Mass305.03
IUPAC Name2-(1-benzothiophen-3-ylmethylsulfinyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1S(=O)Cc1csc2ccccc12
InChIInChI=1S/C15H12FNOS2/c16-11-5-6-13(17)15(7-11)20(18)9-10-8-19-14-4-2-1-3-12(10)14/h1-8H,9,17H2
InChIKeyDJOVNNRPSAGMPE-UHFFFAOYSA-N
XLogP3.93
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzothiophen-3-ylmethylsulfinyl)pyridin-3-amine
CID 63737087
4-fluoro-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline
CID 81183159
1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one
CID 64559645
2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline
CID 105376353
1-(1-benzothiophen-3-ylmethylsulfinyl)-2-methylpropan-2-amine
CID 81189937
4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline
CID 81182817
1-(1-benzothiophen-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-one
CID 63738285
2-[(3-bromo-5-fluorophenyl)methylsulfinyl]-4-fluoroaniline
CID 81183920
2-(1-benzothiophen-3-ylmethylsulfinyl)acetic acid
CID 63736911
2-(1-benzothiophen-3-yl)-1-(2-chloro-4-fluorophenyl)ethanone
CID 63738108
4-fluoro-2-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline
CID 112651614
2-amino-5-fluorobenzenesulfinamide
CID 142349691

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethylsulfinyl)-4-fluoroaniline?
The IUPAC name of 2-(1-benzothiophen-3-ylmethylsulfinyl)-4-fluoroaniline (CID 81183166) is 2-(1-benzothiophen-3-ylmethylsulfinyl)-4-fluoroaniline.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethylsulfinyl)-4-fluoroaniline?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethylsulfinyl)-4-fluoroaniline is Nc1ccc(F)cc1S(=O)Cc1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethylsulfinyl)-4-fluoroaniline?
The InChIKey is DJOVNNRPSAGMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNOS2/c16-11-5-6-13(17)15(7-11)20(18)9-10-8-19-14-4-2-1-3-12(10)14/h1-8H,9,17H2.
What are the key properties of 2-(1-benzothiophen-3-ylmethylsulfinyl)-4-fluoroaniline?
2-(1-benzothiophen-3-ylmethylsulfinyl)-4-fluoroaniline has a molecular weight of 305.40 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethylsulfinyl)-4-fluoroaniline is sourced from PubChem (CID 81183166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).