methyl phenoxathiine-2-carboximidate

C14H11NO2S — CID 71431493

IUPACmethyl phenoxathiine-2-carboximidate
SMILES[H]/N=C(\OC)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C14H11NO2S/c1-16-14(15)9-6-7-11-13(8-9)18-12-5-3-2-4-10(12)17-11/h2-8,15H,1H3/b15-14-
InChIKeyUIOVYLNUKUAYGO-PFONDFGASA-N
MW257.31 g/mol
LogP3.92
Rot. Bonds1

About methyl phenoxathiine-2-carboximidate

methyl phenoxathiine-2-carboximidate (PubChem CID 71431493) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is methyl phenoxathiine-2-carboximidate.

Molecular Properties

Compound Namemethyl phenoxathiine-2-carboximidate
PubChem CID71431493
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Namemethyl phenoxathiine-2-carboximidate
SMILES[H]/N=C(\OC)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C14H11NO2S/c1-16-14(15)9-6-7-11-13(8-9)18-12-5-3-2-4-10(12)17-11/h2-8,15H,1H3/b15-14-
InChIKeyUIOVYLNUKUAYGO-PFONDFGASA-N
XLogP3.92
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl phenoxathiine-2-carboximidate?
The IUPAC name of methyl phenoxathiine-2-carboximidate (CID 71431493) is methyl phenoxathiine-2-carboximidate.
What is the SMILES notation for methyl phenoxathiine-2-carboximidate?
The canonical SMILES for methyl phenoxathiine-2-carboximidate is [H]/N=C(\OC)c1ccc2c(c1)Sc1ccccc1O2.
What is the InChIKey of methyl phenoxathiine-2-carboximidate?
The InChIKey is UIOVYLNUKUAYGO-PFONDFGASA-N. The full InChI is InChI=1S/C14H11NO2S/c1-16-14(15)9-6-7-11-13(8-9)18-12-5-3-2-4-10(12)17-11/h2-8,15H,1H3/b15-14-.
What are the key properties of methyl phenoxathiine-2-carboximidate?
methyl phenoxathiine-2-carboximidate has a molecular weight of 257.31 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl phenoxathiine-2-carboximidate is sourced from PubChem (CID 71431493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).