7,8-dimethyl-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidin-4-one

C13H12N2O2S — CID 20564192

IUPAC7,8-dimethyl-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(cc1C)Oc1[nH]c(=S)[nH]c(=O)c1C2
InChIInChI=1S/C13H12N2O2S/c1-6-3-8-5-9-11(16)14-13(18)15-12(9)17-10(8)4-7(6)2/h3-4H,5H2,1-2H3,(H2,14,15,16,18)
InChIKeyRDOMMALIAIVKSG-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.75
Rot. Bonds

About 7,8-dimethyl-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidin-4-one

7,8-dimethyl-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidin-4-one (PubChem CID 20564192) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 7,8-dimethyl-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7,8-dimethyl-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidin-4-one
PubChem CID20564192
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name7,8-dimethyl-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(cc1C)Oc1[nH]c(=S)[nH]c(=O)c1C2
InChIInChI=1S/C13H12N2O2S/c1-6-3-8-5-9-11(16)14-13(18)15-12(9)17-10(8)4-7(6)2/h3-4H,5H2,1-2H3,(H2,14,15,16,18)
InChIKeyRDOMMALIAIVKSG-UHFFFAOYSA-N
XLogP2.75
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidin-4-one?
The IUPAC name of 7,8-dimethyl-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidin-4-one (CID 20564192) is 7,8-dimethyl-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7,8-dimethyl-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7,8-dimethyl-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidin-4-one is Cc1cc2c(cc1C)Oc1[nH]c(=S)[nH]c(=O)c1C2.
What is the InChIKey of 7,8-dimethyl-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidin-4-one?
The InChIKey is RDOMMALIAIVKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-6-3-8-5-9-11(16)14-13(18)15-12(9)17-10(8)4-7(6)2/h3-4H,5H2,1-2H3,(H2,14,15,16,18).
What are the key properties of 7,8-dimethyl-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidin-4-one?
7,8-dimethyl-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidin-4-one has a molecular weight of 260.32 g/mol, XLogP of 2.75, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 20564192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).