5-bromo-4-sulfanylidene-1H-pyridine-3-carbonitrile

C6H3BrN2S — CID 99989640

IUPAC5-bromo-4-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1c[nH]cc(Br)c1=S
InChIInChI=1S/C6H3BrN2S/c7-5-3-9-2-4(1-8)6(5)10/h2-3H,(H,9,10)
InChIKeyUHNTYDJSROINRR-UHFFFAOYSA-N
MW215.07 g/mol
LogP2.38
Rot. Bonds

About 5-bromo-4-sulfanylidene-1H-pyridine-3-carbonitrile

5-bromo-4-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 99989640) has the molecular formula C6H3BrN2S and a molecular weight of 215.07 g/mol. Its IUPAC name is 5-bromo-4-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-4-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID99989640
Molecular FormulaC6H3BrN2S
Molecular Weight215.07 g/mol
Exact Mass213.92
IUPAC Name5-bromo-4-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1c[nH]cc(Br)c1=S
InChIInChI=1S/C6H3BrN2S/c7-5-3-9-2-4(1-8)6(5)10/h2-3H,(H,9,10)
InChIKeyUHNTYDJSROINRR-UHFFFAOYSA-N
XLogP2.38
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.07
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-bromo-4-sulfanylidene-1H-pyridine-3-carbonitrile (CID 99989640) is 5-bromo-4-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-bromo-4-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-bromo-4-sulfanylidene-1H-pyridine-3-carbonitrile is N#Cc1c[nH]cc(Br)c1=S.
What is the InChIKey of 5-bromo-4-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is UHNTYDJSROINRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN2S/c7-5-3-9-2-4(1-8)6(5)10/h2-3H,(H,9,10).
What are the key properties of 5-bromo-4-sulfanylidene-1H-pyridine-3-carbonitrile?
5-bromo-4-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 215.07 g/mol, XLogP of 2.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 99989640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).