2-bromo-3-methyl-1-benzothiophene-4-carbonitrile

C10H6BrNS — CID 130820883

IUPAC2-bromo-3-methyl-1-benzothiophene-4-carbonitrile
SMILESCc1c(Br)sc2cccc(C#N)c12
InChIInChI=1S/C10H6BrNS/c1-6-9-7(5-12)3-2-4-8(9)13-10(6)11/h2-4H,1H3
InChIKeyGEBRLJXEDZXXEC-UHFFFAOYSA-N
MW252.14 g/mol
LogP3.84
Rot. Bonds

About 2-bromo-3-methyl-1-benzothiophene-4-carbonitrile

2-bromo-3-methyl-1-benzothiophene-4-carbonitrile (PubChem CID 130820883) has the molecular formula C10H6BrNS and a molecular weight of 252.14 g/mol. Its IUPAC name is 2-bromo-3-methyl-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name2-bromo-3-methyl-1-benzothiophene-4-carbonitrile
PubChem CID130820883
Molecular FormulaC10H6BrNS
Molecular Weight252.14 g/mol
Exact Mass250.94
IUPAC Name2-bromo-3-methyl-1-benzothiophene-4-carbonitrile
SMILESCc1c(Br)sc2cccc(C#N)c12
InChIInChI=1S/C10H6BrNS/c1-6-9-7(5-12)3-2-4-8(9)13-10(6)11/h2-4H,1H3
InChIKeyGEBRLJXEDZXXEC-UHFFFAOYSA-N
XLogP3.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 131014306
9-aminodibenzothiophene-1-carbonitrile
CID 146518080
2-hydroxy-1-benzothiophene-3,4-dicarbonitrile
CID 130816979
3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile
CID 130898218
2,3-dimethyl-1-benzofuran-4-carbonitrile
CID 82653298
3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene
CID 88934784
3-iodo-1-benzothiophene-4-carbonitrile
CID 176569113
4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile
CID 131191571
2,3-dimethylquinoline-4,5-dicarbonitrile
CID 68560454
3-methanehydrazonoyl-2-methylbenzonitrile
CID 168529204
2-methylbenzonitrile
CID 162098401
3,4-dibromo-2-methyl-1-benzothiophene
CID 131074757

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-1-benzothiophene-4-carbonitrile?
The IUPAC name of 2-bromo-3-methyl-1-benzothiophene-4-carbonitrile (CID 130820883) is 2-bromo-3-methyl-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 2-bromo-3-methyl-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 2-bromo-3-methyl-1-benzothiophene-4-carbonitrile is Cc1c(Br)sc2cccc(C#N)c12.
What is the InChIKey of 2-bromo-3-methyl-1-benzothiophene-4-carbonitrile?
The InChIKey is GEBRLJXEDZXXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNS/c1-6-9-7(5-12)3-2-4-8(9)13-10(6)11/h2-4H,1H3.
What are the key properties of 2-bromo-3-methyl-1-benzothiophene-4-carbonitrile?
2-bromo-3-methyl-1-benzothiophene-4-carbonitrile has a molecular weight of 252.14 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 130820883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).