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

C7H6BrNS — CID 67119353

IUPAC2-(5-bromo-4-methylthiophen-2-yl)acetonitrile
SMILESCc1cc(CC#N)sc1Br
InChIInChI=1S/C7H6BrNS/c1-5-4-6(2-3-9)10-7(5)8/h4H,2H2,1H3
InChIKeyMKYMTXRWZRIFPQ-UHFFFAOYSA-N
MW216.10 g/mol
LogP2.89
Rot. Bonds1

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

2-(5-bromo-4-methylthiophen-2-yl)acetonitrile (PubChem CID 67119353) has the molecular formula C7H6BrNS and a molecular weight of 216.10 g/mol. Its IUPAC name is 2-(5-bromo-4-methylthiophen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-4-methylthiophen-2-yl)acetonitrile
PubChem CID67119353
Molecular FormulaC7H6BrNS
Molecular Weight216.10 g/mol
Exact Mass214.94
IUPAC Name2-(5-bromo-4-methylthiophen-2-yl)acetonitrile
SMILESCc1cc(CC#N)sc1Br
InChIInChI=1S/C7H6BrNS/c1-5-4-6(2-3-9)10-7(5)8/h4H,2H2,1H3
InChIKeyMKYMTXRWZRIFPQ-UHFFFAOYSA-N
XLogP2.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.10
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-methylthiophen-2-yl)acetonitrile?
The IUPAC name of 2-(5-bromo-4-methylthiophen-2-yl)acetonitrile (CID 67119353) is 2-(5-bromo-4-methylthiophen-2-yl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-4-methylthiophen-2-yl)acetonitrile?
The canonical SMILES for 2-(5-bromo-4-methylthiophen-2-yl)acetonitrile is Cc1cc(CC#N)sc1Br.
What is the InChIKey of 2-(5-bromo-4-methylthiophen-2-yl)acetonitrile?
The InChIKey is MKYMTXRWZRIFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNS/c1-5-4-6(2-3-9)10-7(5)8/h4H,2H2,1H3.
What are the key properties of 2-(5-bromo-4-methylthiophen-2-yl)acetonitrile?
2-(5-bromo-4-methylthiophen-2-yl)acetonitrile has a molecular weight of 216.10 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-methylthiophen-2-yl)acetonitrile is sourced from PubChem (CID 67119353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).