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

C10H6BrNS — CID 19869654

IUPAC2-(5-bromo-2-benzothiophen-1-yl)acetonitrile
SMILESN#CCc1scc2cc(Br)ccc12
InChIInChI=1S/C10H6BrNS/c11-8-1-2-9-7(5-8)6-13-10(9)3-4-12/h1-2,5-6H,3H2
InChIKeyOEZRAZZRPDAPIJ-UHFFFAOYSA-N
MW252.14 g/mol
LogP3.73
Rot. Bonds1

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

2-(5-bromo-2-benzothiophen-1-yl)acetonitrile (PubChem CID 19869654) has the molecular formula C10H6BrNS and a molecular weight of 252.14 g/mol. Its IUPAC name is 2-(5-bromo-2-benzothiophen-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-2-benzothiophen-1-yl)acetonitrile
PubChem CID19869654
Molecular FormulaC10H6BrNS
Molecular Weight252.14 g/mol
Exact Mass250.94
IUPAC Name2-(5-bromo-2-benzothiophen-1-yl)acetonitrile
SMILESN#CCc1scc2cc(Br)ccc12
InChIInChI=1S/C10H6BrNS/c11-8-1-2-9-7(5-8)6-13-10(9)3-4-12/h1-2,5-6H,3H2
InChIKeyOEZRAZZRPDAPIJ-UHFFFAOYSA-N
XLogP3.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-benzothiophen-1-yl)acetonitrile?
The IUPAC name of 2-(5-bromo-2-benzothiophen-1-yl)acetonitrile (CID 19869654) is 2-(5-bromo-2-benzothiophen-1-yl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-2-benzothiophen-1-yl)acetonitrile?
The canonical SMILES for 2-(5-bromo-2-benzothiophen-1-yl)acetonitrile is N#CCc1scc2cc(Br)ccc12.
What is the InChIKey of 2-(5-bromo-2-benzothiophen-1-yl)acetonitrile?
The InChIKey is OEZRAZZRPDAPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNS/c11-8-1-2-9-7(5-8)6-13-10(9)3-4-12/h1-2,5-6H,3H2.
What are the key properties of 2-(5-bromo-2-benzothiophen-1-yl)acetonitrile?
2-(5-bromo-2-benzothiophen-1-yl)acetonitrile has a molecular weight of 252.14 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-benzothiophen-1-yl)acetonitrile is sourced from PubChem (CID 19869654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).