4-methylsulfanyl-2-oxo-5H-thiochromeno[4,3-b]pyran-3-carbonitrile

C14H9NO2S2 — CID 56946016

IUPAC4-methylsulfanyl-2-oxo-5H-thiochromeno[4,3-b]pyran-3-carbonitrile
SMILESCSc1c2c(oc(=O)c1C#N)-c1ccccc1SC2
InChIInChI=1S/C14H9NO2S2/c1-18-13-9(6-15)14(16)17-12-8-4-2-3-5-11(8)19-7-10(12)13/h2-5H,7H2,1H3
InChIKeyYIRPINJCGYYKKK-UHFFFAOYSA-N
MW287.37 g/mol
LogP3.51
Rot. Bonds1

About 4-methylsulfanyl-2-oxo-5H-thiochromeno[4,3-b]pyran-3-carbonitrile

4-methylsulfanyl-2-oxo-5H-thiochromeno[4,3-b]pyran-3-carbonitrile (PubChem CID 56946016) has the molecular formula C14H9NO2S2 and a molecular weight of 287.37 g/mol. Its IUPAC name is 4-methylsulfanyl-2-oxo-5H-thiochromeno[4,3-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name4-methylsulfanyl-2-oxo-5H-thiochromeno[4,3-b]pyran-3-carbonitrile
PubChem CID56946016
Molecular FormulaC14H9NO2S2
Molecular Weight287.37 g/mol
Exact Mass287.01
IUPAC Name4-methylsulfanyl-2-oxo-5H-thiochromeno[4,3-b]pyran-3-carbonitrile
SMILESCSc1c2c(oc(=O)c1C#N)-c1ccccc1SC2
InChIInChI=1S/C14H9NO2S2/c1-18-13-9(6-15)14(16)17-12-8-4-2-3-5-11(8)19-7-10(12)13/h2-5H,7H2,1H3
InChIKeyYIRPINJCGYYKKK-UHFFFAOYSA-N
XLogP3.51
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-oxo-5H-thiochromeno[4,3-b]pyran-3-carbonitrile?
The IUPAC name of 4-methylsulfanyl-2-oxo-5H-thiochromeno[4,3-b]pyran-3-carbonitrile (CID 56946016) is 4-methylsulfanyl-2-oxo-5H-thiochromeno[4,3-b]pyran-3-carbonitrile.
What is the SMILES notation for 4-methylsulfanyl-2-oxo-5H-thiochromeno[4,3-b]pyran-3-carbonitrile?
The canonical SMILES for 4-methylsulfanyl-2-oxo-5H-thiochromeno[4,3-b]pyran-3-carbonitrile is CSc1c2c(oc(=O)c1C#N)-c1ccccc1SC2.
What is the InChIKey of 4-methylsulfanyl-2-oxo-5H-thiochromeno[4,3-b]pyran-3-carbonitrile?
The InChIKey is YIRPINJCGYYKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2S2/c1-18-13-9(6-15)14(16)17-12-8-4-2-3-5-11(8)19-7-10(12)13/h2-5H,7H2,1H3.
What are the key properties of 4-methylsulfanyl-2-oxo-5H-thiochromeno[4,3-b]pyran-3-carbonitrile?
4-methylsulfanyl-2-oxo-5H-thiochromeno[4,3-b]pyran-3-carbonitrile has a molecular weight of 287.37 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-oxo-5H-thiochromeno[4,3-b]pyran-3-carbonitrile is sourced from PubChem (CID 56946016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).