3-(4-bromo-5-methylthiophen-2-yl)benzonitrile

C12H8BrNS — CID 91051548

IUPAC3-(4-bromo-5-methylthiophen-2-yl)benzonitrile
SMILESCc1sc(-c2cccc(C#N)c2)cc1Br
InChIInChI=1S/C12H8BrNS/c1-8-11(13)6-12(15-8)10-4-2-3-9(5-10)7-14/h2-6H,1H3
InChIKeyPXICQCXXQMLIKY-UHFFFAOYSA-N
MW278.17 g/mol
LogP4.36
Rot. Bonds1

About 3-(4-bromo-5-methylthiophen-2-yl)benzonitrile

3-(4-bromo-5-methylthiophen-2-yl)benzonitrile (PubChem CID 91051548) has the molecular formula C12H8BrNS and a molecular weight of 278.17 g/mol. Its IUPAC name is 3-(4-bromo-5-methylthiophen-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-bromo-5-methylthiophen-2-yl)benzonitrile
PubChem CID91051548
Molecular FormulaC12H8BrNS
Molecular Weight278.17 g/mol
Exact Mass276.96
IUPAC Name3-(4-bromo-5-methylthiophen-2-yl)benzonitrile
SMILESCc1sc(-c2cccc(C#N)c2)cc1Br
InChIInChI=1S/C12H8BrNS/c1-8-11(13)6-12(15-8)10-4-2-3-9(5-10)7-14/h2-6H,1H3
InChIKeyPXICQCXXQMLIKY-UHFFFAOYSA-N
XLogP4.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-methylthiophen-2-yl)benzonitrile?
The IUPAC name of 3-(4-bromo-5-methylthiophen-2-yl)benzonitrile (CID 91051548) is 3-(4-bromo-5-methylthiophen-2-yl)benzonitrile.
What is the SMILES notation for 3-(4-bromo-5-methylthiophen-2-yl)benzonitrile?
The canonical SMILES for 3-(4-bromo-5-methylthiophen-2-yl)benzonitrile is Cc1sc(-c2cccc(C#N)c2)cc1Br.
What is the InChIKey of 3-(4-bromo-5-methylthiophen-2-yl)benzonitrile?
The InChIKey is PXICQCXXQMLIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNS/c1-8-11(13)6-12(15-8)10-4-2-3-9(5-10)7-14/h2-6H,1H3.
What are the key properties of 3-(4-bromo-5-methylthiophen-2-yl)benzonitrile?
3-(4-bromo-5-methylthiophen-2-yl)benzonitrile has a molecular weight of 278.17 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-methylthiophen-2-yl)benzonitrile is sourced from PubChem (CID 91051548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).