4-methyl-2-sulfanyl-6-sulfanylidene-1H-pyridine-3-carbonitrile

C7H6N2S2 — CID 59141589

IUPAC4-methyl-2-sulfanyl-6-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1cc(=S)[nH]c(S)c1C#N
InChIInChI=1S/C7H6N2S2/c1-4-2-6(10)9-7(11)5(4)3-8/h2H,1H3,(H2,9,10,11)
InChIKeySIFQMKXIBYIRTR-UHFFFAOYSA-N
MW182.27 g/mol
LogP2.21
Rot. Bonds

About 4-methyl-2-sulfanyl-6-sulfanylidene-1H-pyridine-3-carbonitrile

4-methyl-2-sulfanyl-6-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 59141589) has the molecular formula C7H6N2S2 and a molecular weight of 182.27 g/mol. Its IUPAC name is 4-methyl-2-sulfanyl-6-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-sulfanyl-6-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID59141589
Molecular FormulaC7H6N2S2
Molecular Weight182.27 g/mol
Exact Mass182.00
IUPAC Name4-methyl-2-sulfanyl-6-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1cc(=S)[nH]c(S)c1C#N
InChIInChI=1S/C7H6N2S2/c1-4-2-6(10)9-7(11)5(4)3-8/h2H,1H3,(H2,9,10,11)
InChIKeySIFQMKXIBYIRTR-UHFFFAOYSA-N
XLogP2.21
TPSA39.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-sulfanyl-6-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-2-sulfanyl-6-sulfanylidene-1H-pyridine-3-carbonitrile (CID 59141589) is 4-methyl-2-sulfanyl-6-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-2-sulfanyl-6-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-2-sulfanyl-6-sulfanylidene-1H-pyridine-3-carbonitrile is Cc1cc(=S)[nH]c(S)c1C#N.
What is the InChIKey of 4-methyl-2-sulfanyl-6-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is SIFQMKXIBYIRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2S2/c1-4-2-6(10)9-7(11)5(4)3-8/h2H,1H3,(H2,9,10,11).
What are the key properties of 4-methyl-2-sulfanyl-6-sulfanylidene-1H-pyridine-3-carbonitrile?
4-methyl-2-sulfanyl-6-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 182.27 g/mol, XLogP of 2.21, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-sulfanyl-6-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 59141589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).