6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile

C16H13F3N2O2S — CID 43831063

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(Cc2cc(C(F)(F)F)c(C#N)c(=S)[nH]2)cc1OC
InChIInChI=1S/C16H13F3N2O2S/c1-22-13-4-3-9(6-14(13)23-2)5-10-7-12(16(17,18)19)11(8-20)15(24)21-10/h3-4,6-7H,5H2,1-2H3,(H,21,24)
InChIKeyMWLNFERGDLXGOL-UHFFFAOYSA-N
MW354.35 g/mol
LogP4.24
Rot. Bonds4

About 6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile

6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (PubChem CID 43831063) has the molecular formula C16H13F3N2O2S and a molecular weight of 354.35 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
PubChem CID43831063
Molecular FormulaC16H13F3N2O2S
Molecular Weight354.35 g/mol
Exact Mass354.06
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(Cc2cc(C(F)(F)F)c(C#N)c(=S)[nH]2)cc1OC
InChIInChI=1S/C16H13F3N2O2S/c1-22-13-4-3-9(6-14(13)23-2)5-10-7-12(16(17,18)19)11(8-20)15(24)21-10/h3-4,6-7H,5H2,1-2H3,(H,21,24)
InChIKeyMWLNFERGDLXGOL-UHFFFAOYSA-N
XLogP4.24
TPSA58.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (CID 43831063) is 6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is COc1ccc(Cc2cc(C(F)(F)F)c(C#N)c(=S)[nH]2)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The InChIKey is MWLNFERGDLXGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2S/c1-22-13-4-3-9(6-14(13)23-2)5-10-7-12(16(17,18)19)11(8-20)15(24)21-10/h3-4,6-7H,5H2,1-2H3,(H,21,24).
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile has a molecular weight of 354.35 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 43831063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).