4-(bromomethyl)thiophene-2-carbonitrile

C12H8Br2N2S2 — CID 158246643

IUPAC4-(bromomethyl)thiophene-2-carbonitrile
SMILESN#Cc1cc(CBr)cs1.N#Cc1cc(CBr)cs1
InChIInChI=1S/2C6H4BrNS/c2*7-2-5-1-6(3-8)9-4-5/h2*1,4H,2H2
InChIKeyGGEUNEPTKMYQNM-UHFFFAOYSA-N
MW404.15 g/mol
LogP5.03
Rot. Bonds2

About 4-(bromomethyl)thiophene-2-carbonitrile

4-(bromomethyl)thiophene-2-carbonitrile (PubChem CID 158246643) has the molecular formula C12H8Br2N2S2 and a molecular weight of 404.15 g/mol. Its IUPAC name is 4-(bromomethyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-(bromomethyl)thiophene-2-carbonitrile
PubChem CID158246643
Molecular FormulaC12H8Br2N2S2
Molecular Weight404.15 g/mol
Exact Mass401.85
IUPAC Name4-(bromomethyl)thiophene-2-carbonitrile
SMILESN#Cc1cc(CBr)cs1.N#Cc1cc(CBr)cs1
InChIInChI=1S/2C6H4BrNS/c2*7-2-5-1-6(3-8)9-4-5/h2*1,4H,2H2
InChIKeyGGEUNEPTKMYQNM-UHFFFAOYSA-N
XLogP5.03
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.15
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-cyanothiophen-3-yl)ethanimidamide
CID 142650185
(2S)-3-(5-cyanothiophen-3-yl)-2-methylpropanoic acid
CID 157309366
4-(butylaminomethyl)thiophene-2-carbonitrile
CID 165444806
4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile
CID 131215700
4-trimethylsilylthiophene-2-carbonitrile
CID 18510985
4-(bromomethyl)-2-(trifluoromethyl)thiophene
CID 90300123
4-[(4S)-4-amino-2-imino-3-oxopentyl]thiophene-2-carbonitrile
CID 174339386
4-(3-aminoprop-1-enyl)thiophene-2-carbonitrile
CID 169463120
5-(bromomethyl)-4-chlorothiophene-2-carbonitrile
CID 142647058
4-(bromomethyl)benzene-1,2-dicarbonitrile
CID 18779776
4-thiophen-3-ylthiophene-2-carbonitrile
CID 171537963
4-(4-aminophenyl)thiophene-2-carbonitrile
CID 131392476

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)thiophene-2-carbonitrile?
The IUPAC name of 4-(bromomethyl)thiophene-2-carbonitrile (CID 158246643) is 4-(bromomethyl)thiophene-2-carbonitrile.
What is the SMILES notation for 4-(bromomethyl)thiophene-2-carbonitrile?
The canonical SMILES for 4-(bromomethyl)thiophene-2-carbonitrile is N#Cc1cc(CBr)cs1.N#Cc1cc(CBr)cs1.
What is the InChIKey of 4-(bromomethyl)thiophene-2-carbonitrile?
The InChIKey is GGEUNEPTKMYQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H4BrNS/c2*7-2-5-1-6(3-8)9-4-5/h2*1,4H,2H2.
What are the key properties of 4-(bromomethyl)thiophene-2-carbonitrile?
4-(bromomethyl)thiophene-2-carbonitrile has a molecular weight of 404.15 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)thiophene-2-carbonitrile is sourced from PubChem (CID 158246643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).