3-chloro-3-(5-chlorothiophen-2-yl)-2-methylprop-2-enenitrile

C8H5Cl2NS — CID 76938281

IUPAC3-chloro-3-(5-chlorothiophen-2-yl)-2-methylprop-2-enenitrile
SMILESCC(C#N)=C(Cl)c1ccc(Cl)s1
InChIInChI=1S/C8H5Cl2NS/c1-5(4-11)8(10)6-2-3-7(9)12-6/h2-3H,1H3
InChIKeyVGMKXBPYJWKRLG-UHFFFAOYSA-N
MW218.11 g/mol
LogP3.89
Rot. Bonds1

About 3-chloro-3-(5-chlorothiophen-2-yl)-2-methylprop-2-enenitrile

3-chloro-3-(5-chlorothiophen-2-yl)-2-methylprop-2-enenitrile (PubChem CID 76938281) has the molecular formula C8H5Cl2NS and a molecular weight of 218.11 g/mol. Its IUPAC name is 3-chloro-3-(5-chlorothiophen-2-yl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-3-(5-chlorothiophen-2-yl)-2-methylprop-2-enenitrile
PubChem CID76938281
Molecular FormulaC8H5Cl2NS
Molecular Weight218.11 g/mol
Exact Mass216.95
IUPAC Name3-chloro-3-(5-chlorothiophen-2-yl)-2-methylprop-2-enenitrile
SMILESCC(C#N)=C(Cl)c1ccc(Cl)s1
InChIInChI=1S/C8H5Cl2NS/c1-5(4-11)8(10)6-2-3-7(9)12-6/h2-3H,1H3
InChIKeyVGMKXBPYJWKRLG-UHFFFAOYSA-N
XLogP3.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.11
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-chloro-3-(5-chlorothiophen-2-yl)-2-methylprop-2-enenitrile?
The IUPAC name of 3-chloro-3-(5-chlorothiophen-2-yl)-2-methylprop-2-enenitrile (CID 76938281) is 3-chloro-3-(5-chlorothiophen-2-yl)-2-methylprop-2-enenitrile.
What is the SMILES notation for 3-chloro-3-(5-chlorothiophen-2-yl)-2-methylprop-2-enenitrile?
The canonical SMILES for 3-chloro-3-(5-chlorothiophen-2-yl)-2-methylprop-2-enenitrile is CC(C#N)=C(Cl)c1ccc(Cl)s1.
What is the InChIKey of 3-chloro-3-(5-chlorothiophen-2-yl)-2-methylprop-2-enenitrile?
The InChIKey is VGMKXBPYJWKRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NS/c1-5(4-11)8(10)6-2-3-7(9)12-6/h2-3H,1H3.
What are the key properties of 3-chloro-3-(5-chlorothiophen-2-yl)-2-methylprop-2-enenitrile?
3-chloro-3-(5-chlorothiophen-2-yl)-2-methylprop-2-enenitrile has a molecular weight of 218.11 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(5-chlorothiophen-2-yl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 76938281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).