3-(4-methoxyphenyl)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile

C15H14N2O3S — CID 2806106

IUPAC3-(4-methoxyphenyl)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile
SMILESCOc1ccc(C2CC(C)=C(C#N)S(=O)(=O)C2C#N)cc1
InChIInChI=1S/C15H14N2O3S/c1-10-7-13(11-3-5-12(20-2)6-4-11)15(9-17)21(18,19)14(10)8-16/h3-6,13,15H,7H2,1-2H3
InChIKeyIBNTYHCLZQUSPL-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.29
Rot. Bonds2

About 3-(4-methoxyphenyl)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile

3-(4-methoxyphenyl)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile (PubChem CID 2806106) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile
PubChem CID2806106
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name3-(4-methoxyphenyl)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile
SMILESCOc1ccc(C2CC(C)=C(C#N)S(=O)(=O)C2C#N)cc1
InChIInChI=1S/C15H14N2O3S/c1-10-7-13(11-3-5-12(20-2)6-4-11)15(9-17)21(18,19)14(10)8-16/h3-6,13,15H,7H2,1-2H3
InChIKeyIBNTYHCLZQUSPL-UHFFFAOYSA-N
XLogP2.29
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile?
The IUPAC name of 3-(4-methoxyphenyl)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile (CID 2806106) is 3-(4-methoxyphenyl)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile is COc1ccc(C2CC(C)=C(C#N)S(=O)(=O)C2C#N)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile?
The InChIKey is IBNTYHCLZQUSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10-7-13(11-3-5-12(20-2)6-4-11)15(9-17)21(18,19)14(10)8-16/h3-6,13,15H,7H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile?
3-(4-methoxyphenyl)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile has a molecular weight of 302.36 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile is sourced from PubChem (CID 2806106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).