2-(5-chloro-4-methylthiophen-2-yl)acetonitrile

C7H6ClNS — CID 22095125

IUPAC2-(5-chloro-4-methylthiophen-2-yl)acetonitrile
SMILESCc1cc(CC#N)sc1Cl
InChIInChI=1S/C7H6ClNS/c1-5-4-6(2-3-9)10-7(5)8/h4H,2H2,1H3
InChIKeyCELZQGFPQJGWFP-UHFFFAOYSA-N
MW171.65 g/mol
LogP2.78
Rot. Bonds1

About 2-(5-chloro-4-methylthiophen-2-yl)acetonitrile

2-(5-chloro-4-methylthiophen-2-yl)acetonitrile (PubChem CID 22095125) has the molecular formula C7H6ClNS and a molecular weight of 171.65 g/mol. Its IUPAC name is 2-(5-chloro-4-methylthiophen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-4-methylthiophen-2-yl)acetonitrile
PubChem CID22095125
Molecular FormulaC7H6ClNS
Molecular Weight171.65 g/mol
Exact Mass170.99
IUPAC Name2-(5-chloro-4-methylthiophen-2-yl)acetonitrile
SMILESCc1cc(CC#N)sc1Cl
InChIInChI=1S/C7H6ClNS/c1-5-4-6(2-3-9)10-7(5)8/h4H,2H2,1H3
InChIKeyCELZQGFPQJGWFP-UHFFFAOYSA-N
XLogP2.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.65
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-4-methylthiophen-2-yl)acetonitrile?
The IUPAC name of 2-(5-chloro-4-methylthiophen-2-yl)acetonitrile (CID 22095125) is 2-(5-chloro-4-methylthiophen-2-yl)acetonitrile.
What is the SMILES notation for 2-(5-chloro-4-methylthiophen-2-yl)acetonitrile?
The canonical SMILES for 2-(5-chloro-4-methylthiophen-2-yl)acetonitrile is Cc1cc(CC#N)sc1Cl.
What is the InChIKey of 2-(5-chloro-4-methylthiophen-2-yl)acetonitrile?
The InChIKey is CELZQGFPQJGWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNS/c1-5-4-6(2-3-9)10-7(5)8/h4H,2H2,1H3.
What are the key properties of 2-(5-chloro-4-methylthiophen-2-yl)acetonitrile?
2-(5-chloro-4-methylthiophen-2-yl)acetonitrile has a molecular weight of 171.65 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-4-methylthiophen-2-yl)acetonitrile is sourced from PubChem (CID 22095125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).