2-(5-chlorothiophen-2-yl)acetonitrile

C6H4ClNS — CID 12527294

IUPAC2-(5-chlorothiophen-2-yl)acetonitrile
SMILESN#CCc1ccc(Cl)s1
InChIInChI=1S/C6H4ClNS/c7-6-2-1-5(9-6)3-4-8/h1-2H,3H2
InChIKeyPJYSKWNXENCVHP-UHFFFAOYSA-N
MW157.62 g/mol
LogP2.47
Rot. Bonds1

About 2-(5-chlorothiophen-2-yl)acetonitrile

2-(5-chlorothiophen-2-yl)acetonitrile (PubChem CID 12527294) has the molecular formula C6H4ClNS and a molecular weight of 157.62 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)acetonitrile
PubChem CID12527294
Molecular FormulaC6H4ClNS
Molecular Weight157.62 g/mol
Exact Mass156.98
IUPAC Name2-(5-chlorothiophen-2-yl)acetonitrile
SMILESN#CCc1ccc(Cl)s1
InChIInChI=1S/C6H4ClNS/c7-6-2-1-5(9-6)3-4-8/h1-2H,3H2
InChIKeyPJYSKWNXENCVHP-UHFFFAOYSA-N
XLogP2.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.62
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)acetonitrile?
The IUPAC name of 2-(5-chlorothiophen-2-yl)acetonitrile (CID 12527294) is 2-(5-chlorothiophen-2-yl)acetonitrile.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)acetonitrile?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)acetonitrile is N#CCc1ccc(Cl)s1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)acetonitrile?
The InChIKey is PJYSKWNXENCVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNS/c7-6-2-1-5(9-6)3-4-8/h1-2H,3H2.
What are the key properties of 2-(5-chlorothiophen-2-yl)acetonitrile?
2-(5-chlorothiophen-2-yl)acetonitrile has a molecular weight of 157.62 g/mol, XLogP of 2.47, 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)acetonitrile is sourced from PubChem (CID 12527294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).