3-(1-benzothiophen-2-yl)aniline

C14H11NS — CID 22009933

IUPAC3-(1-benzothiophen-2-yl)aniline
SMILESNc1cccc(-c2cc3ccccc3s2)c1
InChIInChI=1S/C14H11NS/c15-12-6-3-5-10(8-12)14-9-11-4-1-2-7-13(11)16-14/h1-9H,15H2
InChIKeyNNFBDZILKHXAHQ-UHFFFAOYSA-N
MW225.32 g/mol
LogP4.15
Rot. Bonds1

About 3-(1-benzothiophen-2-yl)aniline

3-(1-benzothiophen-2-yl)aniline (PubChem CID 22009933) has the molecular formula C14H11NS and a molecular weight of 225.32 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)aniline.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)aniline
PubChem CID22009933
Molecular FormulaC14H11NS
Molecular Weight225.32 g/mol
Exact Mass225.06
IUPAC Name3-(1-benzothiophen-2-yl)aniline
SMILESNc1cccc(-c2cc3ccccc3s2)c1
InChIInChI=1S/C14H11NS/c15-12-6-3-5-10(8-12)14-9-11-4-1-2-7-13(11)16-14/h1-9H,15H2
InChIKeyNNFBDZILKHXAHQ-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 3-(1-benzothiophen-2-yl)aniline?
The IUPAC name of 3-(1-benzothiophen-2-yl)aniline (CID 22009933) is 3-(1-benzothiophen-2-yl)aniline.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)aniline?
The canonical SMILES for 3-(1-benzothiophen-2-yl)aniline is Nc1cccc(-c2cc3ccccc3s2)c1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)aniline?
The InChIKey is NNFBDZILKHXAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS/c15-12-6-3-5-10(8-12)14-9-11-4-1-2-7-13(11)16-14/h1-9H,15H2.
What are the key properties of 3-(1-benzothiophen-2-yl)aniline?
3-(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 3-(1-benzothiophen-2-yl)aniline is sourced from PubChem (CID 22009933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).