2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile

C10H6BrNOS — CID 130884377

IUPAC2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile
SMILESN#CCc1ccc2c(Br)csc2c1O
InChIInChI=1S/C10H6BrNOS/c11-8-5-14-10-7(8)2-1-6(3-4-12)9(10)13/h1-2,5,13H,3H2
InChIKeyQNTKDCJMVKDBFZ-UHFFFAOYSA-N
MW268.13 g/mol
LogP3.44
Rot. Bonds1

About 2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile

2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile (PubChem CID 130884377) has the molecular formula C10H6BrNOS and a molecular weight of 268.13 g/mol. Its IUPAC name is 2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile
PubChem CID130884377
Molecular FormulaC10H6BrNOS
Molecular Weight268.13 g/mol
Exact Mass266.94
IUPAC Name2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile
SMILESN#CCc1ccc2c(Br)csc2c1O
InChIInChI=1S/C10H6BrNOS/c11-8-5-14-10-7(8)2-1-6(3-4-12)9(10)13/h1-2,5,13H,3H2
InChIKeyQNTKDCJMVKDBFZ-UHFFFAOYSA-N
XLogP3.44
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.13
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile
CID 130969968
2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile
CID 130803640
2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile
CID 130839239
2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile
CID 130792303
2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile
CID 131053864
2-(3-hydroxy-4-methyl-1-benzothiophen-7-yl)acetonitrile
CID 131000567
2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile
CID 130941182
2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile
CID 130883941
3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol
CID 131060149
2-(2,4-dihydroxy-3-methylphenyl)acetonitrile
CID 84764573
2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile
CID 130941807
2-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile
CID 130956532

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile?
The IUPAC name of 2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile (CID 130884377) is 2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile?
The canonical SMILES for 2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile is N#CCc1ccc2c(Br)csc2c1O.
What is the InChIKey of 2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile?
The InChIKey is QNTKDCJMVKDBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNOS/c11-8-5-14-10-7(8)2-1-6(3-4-12)9(10)13/h1-2,5,13H,3H2.
What are the key properties of 2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile?
2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile has a molecular weight of 268.13 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile is sourced from PubChem (CID 130884377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).