2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile

C10H5Br2NS — CID 131076509

IUPAC2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile
SMILESN#CCc1c(Br)cc2sccc2c1Br
InChIInChI=1S/C10H5Br2NS/c11-8-5-9-7(2-4-14-9)10(12)6(8)1-3-13/h2,4-5H,1H2
InChIKeyZNVZBMBGLNHVKB-UHFFFAOYSA-N
MW331.03 g/mol
LogP4.49
Rot. Bonds1

About 2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile

2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile (PubChem CID 131076509) has the molecular formula C10H5Br2NS and a molecular weight of 331.03 g/mol. Its IUPAC name is 2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile
PubChem CID131076509
Molecular FormulaC10H5Br2NS
Molecular Weight331.03 g/mol
Exact Mass328.85
IUPAC Name2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile
SMILESN#CCc1c(Br)cc2sccc2c1Br
InChIInChI=1S/C10H5Br2NS/c11-8-5-9-7(2-4-14-9)10(12)6(8)1-3-13/h2,4-5H,1H2
InChIKeyZNVZBMBGLNHVKB-UHFFFAOYSA-N
XLogP4.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.03
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile
CID 131033805
2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile
CID 130866031
4,6-dibromo-1-benzothiophen-5-ol
CID 59580169
6-bromo-5-(bromomethyl)-1-benzothiophene-4-thiol
CID 130821204
4-bromo-6-chloro-1-benzothiophene-5-carbonitrile
CID 130885303
2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile
CID 153406802
2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile
CID 130941807
2-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile
CID 130956532
2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile
CID 130839609
6-bromo-4-(bromomethyl)-5-methylsulfanyl-1-benzothiophene
CID 130788896
(6-amino-5-bromo-1-benzothiophen-4-yl)methanol
CID 130805448
2-(4-methyl-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile
CID 130900275

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile?
The IUPAC name of 2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile (CID 131076509) is 2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile.
What is the SMILES notation for 2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile?
The canonical SMILES for 2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile is N#CCc1c(Br)cc2sccc2c1Br.
What is the InChIKey of 2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile?
The InChIKey is ZNVZBMBGLNHVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Br2NS/c11-8-5-9-7(2-4-14-9)10(12)6(8)1-3-13/h2,4-5H,1H2.
What are the key properties of 2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile?
2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile has a molecular weight of 331.03 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile is sourced from PubChem (CID 131076509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).