4-(1-benzothiophen-2-yl)aniline

C14H11NS — CID 4127352

IUPAC4-(1-benzothiophen-2-yl)aniline
SMILESNc1ccc(-c2cc3ccccc3s2)cc1
InChIInChI=1S/C14H11NS/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-9H,15H2
InChIKeyKCZKJUGTTGALLE-UHFFFAOYSA-N
MW225.32 g/mol
LogP4.15
Rot. Bonds1

About 4-(1-benzothiophen-2-yl)aniline

4-(1-benzothiophen-2-yl)aniline (PubChem CID 4127352) has the molecular formula C14H11NS and a molecular weight of 225.32 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)aniline.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)aniline
PubChem CID4127352
Molecular FormulaC14H11NS
Molecular Weight225.32 g/mol
Exact Mass225.06
IUPAC Name4-(1-benzothiophen-2-yl)aniline
SMILESNc1ccc(-c2cc3ccccc3s2)cc1
InChIInChI=1S/C14H11NS/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-9H,15H2
InChIKeyKCZKJUGTTGALLE-UHFFFAOYSA-N
XLogP4.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1-benzothiophen-2-yl)aniline?
The IUPAC name of 4-(1-benzothiophen-2-yl)aniline (CID 4127352) is 4-(1-benzothiophen-2-yl)aniline.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)aniline?
The canonical SMILES for 4-(1-benzothiophen-2-yl)aniline is Nc1ccc(-c2cc3ccccc3s2)cc1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)aniline?
The InChIKey is KCZKJUGTTGALLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-9H,15H2.
What are the key properties of 4-(1-benzothiophen-2-yl)aniline?
4-(1-benzothiophen-2-yl)aniline has a molecular weight of 225.32 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)aniline is sourced from PubChem (CID 4127352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).