4-(2-chlorothiophen-3-yl)but-3-enenitrile

C8H6ClNS — CID 170799063

IUPAC4-(2-chlorothiophen-3-yl)but-3-enenitrile
SMILESN#CCC=Cc1ccsc1Cl
InChIInChI=1S/C8H6ClNS/c9-8-7(4-6-11-8)3-1-2-5-10/h1,3-4,6H,2H2
InChIKeyVWLGRWKWFPHRHO-UHFFFAOYSA-N
MW183.66 g/mol
LogP3.33
Rot. Bonds2

About 4-(2-chlorothiophen-3-yl)but-3-enenitrile

4-(2-chlorothiophen-3-yl)but-3-enenitrile (PubChem CID 170799063) has the molecular formula C8H6ClNS and a molecular weight of 183.66 g/mol. Its IUPAC name is 4-(2-chlorothiophen-3-yl)but-3-enenitrile.

Molecular Properties

Compound Name4-(2-chlorothiophen-3-yl)but-3-enenitrile
PubChem CID170799063
Molecular FormulaC8H6ClNS
Molecular Weight183.66 g/mol
Exact Mass182.99
IUPAC Name4-(2-chlorothiophen-3-yl)but-3-enenitrile
SMILESN#CCC=Cc1ccsc1Cl
InChIInChI=1S/C8H6ClNS/c9-8-7(4-6-11-8)3-1-2-5-10/h1,3-4,6H,2H2
InChIKeyVWLGRWKWFPHRHO-UHFFFAOYSA-N
XLogP3.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.66
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorothiophen-3-yl)but-3-enenitrile?
The IUPAC name of 4-(2-chlorothiophen-3-yl)but-3-enenitrile (CID 170799063) is 4-(2-chlorothiophen-3-yl)but-3-enenitrile.
What is the SMILES notation for 4-(2-chlorothiophen-3-yl)but-3-enenitrile?
The canonical SMILES for 4-(2-chlorothiophen-3-yl)but-3-enenitrile is N#CCC=Cc1ccsc1Cl.
What is the InChIKey of 4-(2-chlorothiophen-3-yl)but-3-enenitrile?
The InChIKey is VWLGRWKWFPHRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNS/c9-8-7(4-6-11-8)3-1-2-5-10/h1,3-4,6H,2H2.
What are the key properties of 4-(2-chlorothiophen-3-yl)but-3-enenitrile?
4-(2-chlorothiophen-3-yl)but-3-enenitrile has a molecular weight of 183.66 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorothiophen-3-yl)but-3-enenitrile is sourced from PubChem (CID 170799063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).