4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile

C12H10N2O3S — CID 104849274

IUPAC4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1N1C(=O)CSCC1=O
InChIInChI=1S/C12H10N2O3S/c1-17-10-4-8(5-13)2-3-9(10)14-11(15)6-18-7-12(14)16/h2-4H,6-7H2,1H3
InChIKeyKOVVNAKEJOKSEU-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.17
Rot. Bonds2

About 4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile

4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile (PubChem CID 104849274) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile
PubChem CID104849274
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1N1C(=O)CSCC1=O
InChIInChI=1S/C12H10N2O3S/c1-17-10-4-8(5-13)2-3-9(10)14-11(15)6-18-7-12(14)16/h2-4H,6-7H2,1H3
InChIKeyKOVVNAKEJOKSEU-UHFFFAOYSA-N
XLogP1.17
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile?
The IUPAC name of 4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile (CID 104849274) is 4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile?
The canonical SMILES for 4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile is COc1cc(C#N)ccc1N1C(=O)CSCC1=O.
What is the InChIKey of 4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile?
The InChIKey is KOVVNAKEJOKSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c1-17-10-4-8(5-13)2-3-9(10)14-11(15)6-18-7-12(14)16/h2-4H,6-7H2,1H3.
What are the key properties of 4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile?
4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile has a molecular weight of 262.29 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile is sourced from PubChem (CID 104849274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).