3-thiophen-3-ylbenzonitrile

C11H7NS — CID 4130334

IUPAC3-thiophen-3-ylbenzonitrile
SMILESN#Cc1cccc(-c2ccsc2)c1
InChIInChI=1S/C11H7NS/c12-7-9-2-1-3-10(6-9)11-4-5-13-8-11/h1-6,8H
InChIKeyMKZPBPRNMKZQIT-UHFFFAOYSA-N
MW185.25 g/mol
LogP3.29
Rot. Bonds1

About 3-thiophen-3-ylbenzonitrile

3-thiophen-3-ylbenzonitrile (PubChem CID 4130334) has the molecular formula C11H7NS and a molecular weight of 185.25 g/mol. Its IUPAC name is 3-thiophen-3-ylbenzonitrile.

Molecular Properties

Compound Name3-thiophen-3-ylbenzonitrile
PubChem CID4130334
Molecular FormulaC11H7NS
Molecular Weight185.25 g/mol
Exact Mass185.03
IUPAC Name3-thiophen-3-ylbenzonitrile
SMILESN#Cc1cccc(-c2ccsc2)c1
InChIInChI=1S/C11H7NS/c12-7-9-2-1-3-10(6-9)11-4-5-13-8-11/h1-6,8H
InChIKeyMKZPBPRNMKZQIT-UHFFFAOYSA-N
XLogP3.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-3-ylbenzonitrile?
The IUPAC name of 3-thiophen-3-ylbenzonitrile (CID 4130334) is 3-thiophen-3-ylbenzonitrile.
What is the SMILES notation for 3-thiophen-3-ylbenzonitrile?
The canonical SMILES for 3-thiophen-3-ylbenzonitrile is N#Cc1cccc(-c2ccsc2)c1.
What is the InChIKey of 3-thiophen-3-ylbenzonitrile?
The InChIKey is MKZPBPRNMKZQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NS/c12-7-9-2-1-3-10(6-9)11-4-5-13-8-11/h1-6,8H.
What are the key properties of 3-thiophen-3-ylbenzonitrile?
3-thiophen-3-ylbenzonitrile has a molecular weight of 185.25 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-3-ylbenzonitrile is sourced from PubChem (CID 4130334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).