2-(5-chlorothiophen-2-yl)prop-2-enenitrile

C7H4ClNS — CID 82074781

IUPAC2-(5-chlorothiophen-2-yl)prop-2-enenitrile
SMILESC=C(C#N)c1ccc(Cl)s1
InChIInChI=1S/C7H4ClNS/c1-5(4-9)6-2-3-7(8)10-6/h2-3H,1H2
InChIKeyISYHPVRJBUZBFS-UHFFFAOYSA-N
MW169.64 g/mol
LogP2.94
Rot. Bonds1

About 2-(5-chlorothiophen-2-yl)prop-2-enenitrile

2-(5-chlorothiophen-2-yl)prop-2-enenitrile (PubChem CID 82074781) has the molecular formula C7H4ClNS and a molecular weight of 169.64 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)prop-2-enenitrile
PubChem CID82074781
Molecular FormulaC7H4ClNS
Molecular Weight169.64 g/mol
Exact Mass168.98
IUPAC Name2-(5-chlorothiophen-2-yl)prop-2-enenitrile
SMILESC=C(C#N)c1ccc(Cl)s1
InChIInChI=1S/C7H4ClNS/c1-5(4-9)6-2-3-7(8)10-6/h2-3H,1H2
InChIKeyISYHPVRJBUZBFS-UHFFFAOYSA-N
XLogP2.94
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.64
LogP ≤ 52.94
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 2-(5-chlorothiophen-2-yl)prop-2-enenitrile?
The IUPAC name of 2-(5-chlorothiophen-2-yl)prop-2-enenitrile (CID 82074781) is 2-(5-chlorothiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)prop-2-enenitrile is C=C(C#N)c1ccc(Cl)s1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)prop-2-enenitrile?
The InChIKey is ISYHPVRJBUZBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNS/c1-5(4-9)6-2-3-7(8)10-6/h2-3H,1H2.
What are the key properties of 2-(5-chlorothiophen-2-yl)prop-2-enenitrile?
2-(5-chlorothiophen-2-yl)prop-2-enenitrile has a molecular weight of 169.64 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 82074781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).