2-(4-bromothiophen-2-yl)acetonitrile

C6H4BrNS — CID 15386016

IUPAC2-(4-bromothiophen-2-yl)acetonitrile
SMILESN#CCc1cc(Br)cs1
InChIInChI=1S/C6H4BrNS/c7-5-3-6(1-2-8)9-4-5/h3-4H,1H2
InChIKeyPBIOBPCDJCIIOW-UHFFFAOYSA-N
MW202.08 g/mol
LogP2.58
Rot. Bonds1

About 2-(4-bromothiophen-2-yl)acetonitrile

2-(4-bromothiophen-2-yl)acetonitrile (PubChem CID 15386016) has the molecular formula C6H4BrNS and a molecular weight of 202.08 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)acetonitrile
PubChem CID15386016
Molecular FormulaC6H4BrNS
Molecular Weight202.08 g/mol
Exact Mass200.92
IUPAC Name2-(4-bromothiophen-2-yl)acetonitrile
SMILESN#CCc1cc(Br)cs1
InChIInChI=1S/C6H4BrNS/c7-5-3-6(1-2-8)9-4-5/h3-4H,1H2
InChIKeyPBIOBPCDJCIIOW-UHFFFAOYSA-N
XLogP2.58
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.08
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)acetonitrile?
The IUPAC name of 2-(4-bromothiophen-2-yl)acetonitrile (CID 15386016) is 2-(4-bromothiophen-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)acetonitrile?
The canonical SMILES for 2-(4-bromothiophen-2-yl)acetonitrile is N#CCc1cc(Br)cs1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)acetonitrile?
The InChIKey is PBIOBPCDJCIIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNS/c7-5-3-6(1-2-8)9-4-5/h3-4H,1H2.
What are the key properties of 2-(4-bromothiophen-2-yl)acetonitrile?
2-(4-bromothiophen-2-yl)acetonitrile has a molecular weight of 202.08 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)acetonitrile is sourced from PubChem (CID 15386016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).