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

C12H8BrNS — CID 132540534

IUPAC3-(5-bromo-4-methylthiophen-2-yl)benzonitrile
SMILESCc1cc(-c2cccc(C#N)c2)sc1Br
InChIInChI=1S/C12H8BrNS/c1-8-5-11(15-12(8)13)10-4-2-3-9(6-10)7-14/h2-6H,1H3
InChIKeyRTDHQFGMAJKYGY-UHFFFAOYSA-N
MW278.17 g/mol
LogP4.36
Rot. Bonds1

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

3-(5-bromo-4-methylthiophen-2-yl)benzonitrile (PubChem CID 132540534) has the molecular formula C12H8BrNS and a molecular weight of 278.17 g/mol. Its IUPAC name is 3-(5-bromo-4-methylthiophen-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-bromo-4-methylthiophen-2-yl)benzonitrile
PubChem CID132540534
Molecular FormulaC12H8BrNS
Molecular Weight278.17 g/mol
Exact Mass276.96
IUPAC Name3-(5-bromo-4-methylthiophen-2-yl)benzonitrile
SMILESCc1cc(-c2cccc(C#N)c2)sc1Br
InChIInChI=1S/C12H8BrNS/c1-8-5-11(15-12(8)13)10-4-2-3-9(6-10)7-14/h2-6H,1H3
InChIKeyRTDHQFGMAJKYGY-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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Related Compounds

3-[5-(3-cyanophenyl)thiophen-2-yl]benzonitrile
CID 11243141
3-(2,6-dibromophenyl)benzonitrile
CID 153317641
3-(6-amino-4-methyl-3-pyridinyl)benzonitrile
CID 79020234
3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218797
3-(2-amino-1,3-thiazol-5-yl)benzonitrile
CID 61025504
5-(4-bromophenyl)-2,4-dimethyl-1,3-thiazole;3-(2-methyl-1,3-thiazol-5-yl)benzonitrile
CID 143724156
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
3-(3-methyl-4-propan-2-ylphenyl)benzonitrile
CID 156559237
3-(3,5-difluoro-4-methylphenyl)benzonitrile
CID 158541554
3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
CID 165376163
3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
CID 69444919
3-amino-5-bromo-2-(3-cyanophenyl)benzonitrile
CID 69072765

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)benzonitrile?
The IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)benzonitrile (CID 132540534) is 3-(5-bromo-4-methylthiophen-2-yl)benzonitrile.
What is the SMILES notation for 3-(5-bromo-4-methylthiophen-2-yl)benzonitrile?
The canonical SMILES for 3-(5-bromo-4-methylthiophen-2-yl)benzonitrile is Cc1cc(-c2cccc(C#N)c2)sc1Br.
What is the InChIKey of 3-(5-bromo-4-methylthiophen-2-yl)benzonitrile?
The InChIKey is RTDHQFGMAJKYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNS/c1-8-5-11(15-12(8)13)10-4-2-3-9(6-10)7-14/h2-6H,1H3.
What are the key properties of 3-(5-bromo-4-methylthiophen-2-yl)benzonitrile?
3-(5-bromo-4-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-(5-bromo-4-methylthiophen-2-yl)benzonitrile is sourced from PubChem (CID 132540534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).