2-(bromomethyl)thiophene-3-carbonitrile

C6H4BrNS — CID 22503620

IUPAC2-(bromomethyl)thiophene-3-carbonitrile
SMILESN#Cc1ccsc1CBr
InChIInChI=1S/C6H4BrNS/c7-3-6-5(4-8)1-2-9-6/h1-2H,3H2
InChIKeyBUVVNAMKIJEDQR-UHFFFAOYSA-N
MW202.08 g/mol
LogP2.51
Rot. Bonds1

About 2-(bromomethyl)thiophene-3-carbonitrile

2-(bromomethyl)thiophene-3-carbonitrile (PubChem CID 22503620) has the molecular formula C6H4BrNS and a molecular weight of 202.08 g/mol. Its IUPAC name is 2-(bromomethyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(bromomethyl)thiophene-3-carbonitrile
PubChem CID22503620
Molecular FormulaC6H4BrNS
Molecular Weight202.08 g/mol
Exact Mass200.92
IUPAC Name2-(bromomethyl)thiophene-3-carbonitrile
SMILESN#Cc1ccsc1CBr
InChIInChI=1S/C6H4BrNS/c7-3-6-5(4-8)1-2-9-6/h1-2H,3H2
InChIKeyBUVVNAMKIJEDQR-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)thiophene-3-carbonitrile?
The IUPAC name of 2-(bromomethyl)thiophene-3-carbonitrile (CID 22503620) is 2-(bromomethyl)thiophene-3-carbonitrile.
What is the SMILES notation for 2-(bromomethyl)thiophene-3-carbonitrile?
The canonical SMILES for 2-(bromomethyl)thiophene-3-carbonitrile is N#Cc1ccsc1CBr.
What is the InChIKey of 2-(bromomethyl)thiophene-3-carbonitrile?
The InChIKey is BUVVNAMKIJEDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNS/c7-3-6-5(4-8)1-2-9-6/h1-2H,3H2.
What are the key properties of 2-(bromomethyl)thiophene-3-carbonitrile?
2-(bromomethyl)thiophene-3-carbonitrile has a molecular weight of 202.08 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)thiophene-3-carbonitrile is sourced from PubChem (CID 22503620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).