2-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile

C11H8BrNS — CID 130956532

IUPAC2-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile
SMILESCc1c(Br)cc(CC#N)c2ccsc12
InChIInChI=1S/C11H8BrNS/c1-7-10(12)6-8(2-4-13)9-3-5-14-11(7)9/h3,5-6H,2H2,1H3
InChIKeyNNYXRZCOIIXROH-UHFFFAOYSA-N
MW266.16 g/mol
LogP4.04
Rot. Bonds1

About 2-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile

2-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile (PubChem CID 130956532) has the molecular formula C11H8BrNS and a molecular weight of 266.16 g/mol. Its IUPAC name is 2-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile
PubChem CID130956532
Molecular FormulaC11H8BrNS
Molecular Weight266.16 g/mol
Exact Mass264.96
IUPAC Name2-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile
SMILESCc1c(Br)cc(CC#N)c2ccsc12
InChIInChI=1S/C11H8BrNS/c1-7-10(12)6-8(2-4-13)9-3-5-14-11(7)9/h3,5-6H,2H2,1H3
InChIKeyNNYXRZCOIIXROH-UHFFFAOYSA-N
XLogP4.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.16
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile
CID 130941807
2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile
CID 130878445
2-(5-bromo-2-chloro-4-methylphenyl)acetonitrile
CID 131491590
2-(7-amino-4-hydroxy-1-benzothiophen-5-yl)acetonitrile
CID 130821249
2-(5-iodo-6-methyl-1-benzothiophen-7-yl)acetonitrile
CID 131150743
2-(4-methyl-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile
CID 130900275
2-(7-bromo-6-chloro-1-benzothiophen-5-yl)acetonitrile
CID 130816524
2-(2-bromo-5-methylphenyl)acetonitrile
CID 59396519
2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile
CID 131076509
4-bromo-6-ethoxy-7-methyl-1-benzothiophene
CID 130866038
7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile
CID 130969703
7-bromo-4,6-diethyl-1-benzothiophene
CID 130826571

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile?
The IUPAC name of 2-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile (CID 130956532) is 2-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile.
What is the SMILES notation for 2-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile?
The canonical SMILES for 2-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile is Cc1c(Br)cc(CC#N)c2ccsc12.
What is the InChIKey of 2-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile?
The InChIKey is NNYXRZCOIIXROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNS/c1-7-10(12)6-8(2-4-13)9-3-5-14-11(7)9/h3,5-6H,2H2,1H3.
What are the key properties of 2-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile?
2-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile has a molecular weight of 266.16 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile is sourced from PubChem (CID 130956532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).