2-ethoxy-3-methyl-5-phenyl-2-sulfanylidene-1,3,4,2λ5-oxadiazaphosphole

C10H13N2O2PS — CID 23418904

IUPAC2-ethoxy-3-methyl-5-phenyl-2-sulfanylidene-1,3,4,2λ5-oxadiazaphosphole
SMILESCCOP1(=S)OC(c2ccccc2)=NN1C
InChIInChI=1S/C10H13N2O2PS/c1-3-13-15(16)12(2)11-10(14-15)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyZPSGEHULBMUXOZ-UHFFFAOYSA-N
MW256.27 g/mol
LogP2.57
Rot. Bonds3

About 2-ethoxy-3-methyl-5-phenyl-2-sulfanylidene-1,3,4,2λ5-oxadiazaphosphole

2-ethoxy-3-methyl-5-phenyl-2-sulfanylidene-1,3,4,2λ5-oxadiazaphosphole (PubChem CID 23418904) has the molecular formula C10H13N2O2PS and a molecular weight of 256.27 g/mol. Its IUPAC name is 2-ethoxy-3-methyl-5-phenyl-2-sulfanylidene-1,3,4,2λ5-oxadiazaphosphole.

Molecular Properties

Compound Name2-ethoxy-3-methyl-5-phenyl-2-sulfanylidene-1,3,4,2λ5-oxadiazaphosphole
PubChem CID23418904
Molecular FormulaC10H13N2O2PS
Molecular Weight256.27 g/mol
Exact Mass256.04
IUPAC Name2-ethoxy-3-methyl-5-phenyl-2-sulfanylidene-1,3,4,2λ5-oxadiazaphosphole
SMILESCCOP1(=S)OC(c2ccccc2)=NN1C
InChIInChI=1S/C10H13N2O2PS/c1-3-13-15(16)12(2)11-10(14-15)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyZPSGEHULBMUXOZ-UHFFFAOYSA-N
XLogP2.57
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-methyl-5-phenyl-2-sulfanylidene-1,3,4,2λ5-oxadiazaphosphole?
The IUPAC name of 2-ethoxy-3-methyl-5-phenyl-2-sulfanylidene-1,3,4,2λ5-oxadiazaphosphole (CID 23418904) is 2-ethoxy-3-methyl-5-phenyl-2-sulfanylidene-1,3,4,2λ5-oxadiazaphosphole.
What is the SMILES notation for 2-ethoxy-3-methyl-5-phenyl-2-sulfanylidene-1,3,4,2λ5-oxadiazaphosphole?
The canonical SMILES for 2-ethoxy-3-methyl-5-phenyl-2-sulfanylidene-1,3,4,2λ5-oxadiazaphosphole is CCOP1(=S)OC(c2ccccc2)=NN1C.
What is the InChIKey of 2-ethoxy-3-methyl-5-phenyl-2-sulfanylidene-1,3,4,2λ5-oxadiazaphosphole?
The InChIKey is ZPSGEHULBMUXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2O2PS/c1-3-13-15(16)12(2)11-10(14-15)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of 2-ethoxy-3-methyl-5-phenyl-2-sulfanylidene-1,3,4,2λ5-oxadiazaphosphole?
2-ethoxy-3-methyl-5-phenyl-2-sulfanylidene-1,3,4,2λ5-oxadiazaphosphole has a molecular weight of 256.27 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-methyl-5-phenyl-2-sulfanylidene-1,3,4,2λ5-oxadiazaphosphole is sourced from PubChem (CID 23418904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).