(E)-2,3-dithiophen-2-ylprop-2-enenitrile

C11H7NS2 — CID 6146815

IUPAC(E)-2,3-dithiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cccs1)c1cccs1
InChIInChI=1S/C11H7NS2/c12-8-9(11-4-2-6-14-11)7-10-3-1-5-13-10/h1-7H/b9-7+
InChIKeyOXJZQVOOGYHIQG-VQHVLOKHSA-N
MW217.32 g/mol
LogP3.87
Rot. Bonds2

About (E)-2,3-dithiophen-2-ylprop-2-enenitrile

(E)-2,3-dithiophen-2-ylprop-2-enenitrile (PubChem CID 6146815) has the molecular formula C11H7NS2 and a molecular weight of 217.32 g/mol. Its IUPAC name is (E)-2,3-dithiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2,3-dithiophen-2-ylprop-2-enenitrile
PubChem CID6146815
Molecular FormulaC11H7NS2
Molecular Weight217.32 g/mol
Exact Mass217.00
IUPAC Name(E)-2,3-dithiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cccs1)c1cccs1
InChIInChI=1S/C11H7NS2/c12-8-9(11-4-2-6-14-11)7-10-3-1-5-13-10/h1-7H/b9-7+
InChIKeyOXJZQVOOGYHIQG-VQHVLOKHSA-N
XLogP3.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dithiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-2,3-dithiophen-2-ylprop-2-enenitrile (CID 6146815) is (E)-2,3-dithiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2,3-dithiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-2,3-dithiophen-2-ylprop-2-enenitrile is N#C/C(=C\c1cccs1)c1cccs1.
What is the InChIKey of (E)-2,3-dithiophen-2-ylprop-2-enenitrile?
The InChIKey is OXJZQVOOGYHIQG-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H7NS2/c12-8-9(11-4-2-6-14-11)7-10-3-1-5-13-10/h1-7H/b9-7+.
What are the key properties of (E)-2,3-dithiophen-2-ylprop-2-enenitrile?
(E)-2,3-dithiophen-2-ylprop-2-enenitrile has a molecular weight of 217.32 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dithiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 6146815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).