3-bromo-5-methylthiophene-2-carbonitrile

C6H4BrNS — CID 69107988

IUPAC3-bromo-5-methylthiophene-2-carbonitrile
SMILESCc1cc(Br)c(C#N)s1
InChIInChI=1S/C6H4BrNS/c1-4-2-5(7)6(3-8)9-4/h2H,1H3
InChIKeyWONRKQFJBPVWRL-UHFFFAOYSA-N
MW202.08 g/mol
LogP2.69
Rot. Bonds

About 3-bromo-5-methylthiophene-2-carbonitrile

3-bromo-5-methylthiophene-2-carbonitrile (PubChem CID 69107988) has the molecular formula C6H4BrNS and a molecular weight of 202.08 g/mol. Its IUPAC name is 3-bromo-5-methylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-bromo-5-methylthiophene-2-carbonitrile
PubChem CID69107988
Molecular FormulaC6H4BrNS
Molecular Weight202.08 g/mol
Exact Mass200.92
IUPAC Name3-bromo-5-methylthiophene-2-carbonitrile
SMILESCc1cc(Br)c(C#N)s1
InChIInChI=1S/C6H4BrNS/c1-4-2-5(7)6(3-8)9-4/h2H,1H3
InChIKeyWONRKQFJBPVWRL-UHFFFAOYSA-N
XLogP2.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.08
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methylthiophene-2-carbonitrile?
The IUPAC name of 3-bromo-5-methylthiophene-2-carbonitrile (CID 69107988) is 3-bromo-5-methylthiophene-2-carbonitrile.
What is the SMILES notation for 3-bromo-5-methylthiophene-2-carbonitrile?
The canonical SMILES for 3-bromo-5-methylthiophene-2-carbonitrile is Cc1cc(Br)c(C#N)s1.
What is the InChIKey of 3-bromo-5-methylthiophene-2-carbonitrile?
The InChIKey is WONRKQFJBPVWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNS/c1-4-2-5(7)6(3-8)9-4/h2H,1H3.
What are the key properties of 3-bromo-5-methylthiophene-2-carbonitrile?
3-bromo-5-methylthiophene-2-carbonitrile has a molecular weight of 202.08 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methylthiophene-2-carbonitrile is sourced from PubChem (CID 69107988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).