4-(4-methoxyphenyl)-5-methylsulfonyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

C14H12N2O3S2 — CID 97181607

IUPAC4-(4-methoxyphenyl)-5-methylsulfonyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2c(S(C)(=O)=O)c[nH]c(=S)c2C#N)cc1
InChIInChI=1S/C14H12N2O3S2/c1-19-10-5-3-9(4-6-10)13-11(7-15)14(20)16-8-12(13)21(2,17)18/h3-6,8H,1-2H3,(H,16,20)
InChIKeyWMEJINGRWUWXCF-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.69
Rot. Bonds3

About 4-(4-methoxyphenyl)-5-methylsulfonyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

4-(4-methoxyphenyl)-5-methylsulfonyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 97181607) has the molecular formula C14H12N2O3S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-5-methylsulfonyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-5-methylsulfonyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID97181607
Molecular FormulaC14H12N2O3S2
Molecular Weight320.40 g/mol
Exact Mass320.03
IUPAC Name4-(4-methoxyphenyl)-5-methylsulfonyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2c(S(C)(=O)=O)c[nH]c(=S)c2C#N)cc1
InChIInChI=1S/C14H12N2O3S2/c1-19-10-5-3-9(4-6-10)13-11(7-15)14(20)16-8-12(13)21(2,17)18/h3-6,8H,1-2H3,(H,16,20)
InChIKeyWMEJINGRWUWXCF-UHFFFAOYSA-N
XLogP2.69
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-5-methylsulfonyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-5-methylsulfonyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 97181607) is 4-(4-methoxyphenyl)-5-methylsulfonyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-5-methylsulfonyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-5-methylsulfonyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is COc1ccc(-c2c(S(C)(=O)=O)c[nH]c(=S)c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-5-methylsulfonyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is WMEJINGRWUWXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S2/c1-19-10-5-3-9(4-6-10)13-11(7-15)14(20)16-8-12(13)21(2,17)18/h3-6,8H,1-2H3,(H,16,20).
What are the key properties of 4-(4-methoxyphenyl)-5-methylsulfonyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
4-(4-methoxyphenyl)-5-methylsulfonyl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 320.40 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-5-methylsulfonyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 97181607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).