2-(2-bromo-3-hydroxy-1-benzothiophen-5-yl)acetonitrile

C10H6BrNOS — CID 130985297

IUPAC2-(2-bromo-3-hydroxy-1-benzothiophen-5-yl)acetonitrile
SMILESN#CCc1ccc2sc(Br)c(O)c2c1
InChIInChI=1S/C10H6BrNOS/c11-10-9(13)7-5-6(3-4-12)1-2-8(7)14-10/h1-2,5,13H,3H2
InChIKeyCMULMVRWENVSBL-UHFFFAOYSA-N
MW268.14 g/mol
LogP3.44
Rot. Bonds1

About 2-(2-bromo-3-hydroxy-1-benzothiophen-5-yl)acetonitrile

2-(2-bromo-3-hydroxy-1-benzothiophen-5-yl)acetonitrile (PubChem CID 130985297) has the molecular formula C10H6BrNOS and a molecular weight of 268.14 g/mol. Its IUPAC name is 2-(2-bromo-3-hydroxy-1-benzothiophen-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-3-hydroxy-1-benzothiophen-5-yl)acetonitrile
PubChem CID130985297
Molecular FormulaC10H6BrNOS
Molecular Weight268.14 g/mol
Exact Mass266.94
IUPAC Name2-(2-bromo-3-hydroxy-1-benzothiophen-5-yl)acetonitrile
SMILESN#CCc1ccc2sc(Br)c(O)c2c1
InChIInChI=1S/C10H6BrNOS/c11-10-9(13)7-5-6(3-4-12)1-2-8(7)14-10/h1-2,5,13H,3H2
InChIKeyCMULMVRWENVSBL-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 ≤ 500268.14
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-ethyl-1-benzothiophene-3-carbonitrile
CID 130884808
(2-bromo-3-sulfanyl-1-benzothiophen-5-yl)methanol
CID 130901154
2-(1,3-benzothiazol-5-yl)acetonitrile
CID 82490527
2-(4-hydroxyphenyl)acetonitrile
CID 26548
2-[2-(trifluoromethyl)-1-benzothiophen-5-yl]acetonitrile
CID 84800834
2-bromo-5-(chloromethyl)-3-fluoro-1-benzothiophene
CID 130865375
2-(5-amino-2-hydroxy-1-benzothiophen-3-yl)acetonitrile
CID 131096751
2-(6-amino-2-bromo-1-benzothiophen-3-yl)acetonitrile
CID 131033952
2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile
CID 130839609
4,5-dihydroxy-1-benzothiophene-2-carbonitrile
CID 130785844
2-[3-bromo-4-(2-oxopropyl)phenyl]acetonitrile
CID 131169312
2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile
CID 130839239

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-hydroxy-1-benzothiophen-5-yl)acetonitrile?
The IUPAC name of 2-(2-bromo-3-hydroxy-1-benzothiophen-5-yl)acetonitrile (CID 130985297) is 2-(2-bromo-3-hydroxy-1-benzothiophen-5-yl)acetonitrile.
What is the SMILES notation for 2-(2-bromo-3-hydroxy-1-benzothiophen-5-yl)acetonitrile?
The canonical SMILES for 2-(2-bromo-3-hydroxy-1-benzothiophen-5-yl)acetonitrile is N#CCc1ccc2sc(Br)c(O)c2c1.
What is the InChIKey of 2-(2-bromo-3-hydroxy-1-benzothiophen-5-yl)acetonitrile?
The InChIKey is CMULMVRWENVSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNOS/c11-10-9(13)7-5-6(3-4-12)1-2-8(7)14-10/h1-2,5,13H,3H2.
What are the key properties of 2-(2-bromo-3-hydroxy-1-benzothiophen-5-yl)acetonitrile?
2-(2-bromo-3-hydroxy-1-benzothiophen-5-yl)acetonitrile has a molecular weight of 268.14 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-(2-bromo-3-hydroxy-1-benzothiophen-5-yl)acetonitrile is sourced from PubChem (CID 130985297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).