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

C15H14FNO2S2 — CID 81193060

IUPAC4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)-2-fluoroaniline
SMILESNc1ccc(S(=O)(=O)CC2Cc3ccccc3S2)cc1F
InChIInChI=1S/C15H14FNO2S2/c16-13-8-12(5-6-14(13)17)21(18,19)9-11-7-10-3-1-2-4-15(10)20-11/h1-6,8,11H,7,9,17H2
InChIKeyUICZYPXTMGLOLX-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.90
Rot. Bonds3

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

4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)-2-fluoroaniline (PubChem CID 81193060) has the molecular formula C15H14FNO2S2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)-2-fluoroaniline.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)-2-fluoroaniline
PubChem CID81193060
Molecular FormulaC15H14FNO2S2
Molecular Weight323.41 g/mol
Exact Mass323.04
IUPAC Name4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)-2-fluoroaniline
SMILESNc1ccc(S(=O)(=O)CC2Cc3ccccc3S2)cc1F
InChIInChI=1S/C15H14FNO2S2/c16-13-8-12(5-6-14(13)17)21(18,19)9-11-7-10-3-1-2-4-15(10)20-11/h1-6,8,11H,7,9,17H2
InChIKeyUICZYPXTMGLOLX-UHFFFAOYSA-N
XLogP2.90
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)-2-fluoroaniline?
The IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)-2-fluoroaniline (CID 81193060) is 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)-2-fluoroaniline.
What is the SMILES notation for 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)-2-fluoroaniline?
The canonical SMILES for 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)-2-fluoroaniline is Nc1ccc(S(=O)(=O)CC2Cc3ccccc3S2)cc1F.
What is the InChIKey of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)-2-fluoroaniline?
The InChIKey is UICZYPXTMGLOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2S2/c16-13-8-12(5-6-14(13)17)21(18,19)9-11-7-10-3-1-2-4-15(10)20-11/h1-6,8,11H,7,9,17H2.
What are the key properties of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)-2-fluoroaniline?
4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)-2-fluoroaniline has a molecular weight of 323.41 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)-2-fluoroaniline is sourced from PubChem (CID 81193060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).