dimethyl 2-(1-oxo-3-sulfanylideneisoindol-2-yl)pentanedioate

C15H15NO5S — CID 11404450

IUPACdimethyl 2-(1-oxo-3-sulfanylideneisoindol-2-yl)pentanedioate
SMILESCOC(=O)CCC(C(=O)OC)N1C(=O)c2ccccc2C1=S
InChIInChI=1S/C15H15NO5S/c1-20-12(17)8-7-11(15(19)21-2)16-13(18)9-5-3-4-6-10(9)14(16)22/h3-6,11H,7-8H2,1-2H3
InChIKeyDZVUHHROHSPUED-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.31
Rot. Bonds5

About dimethyl 2-(1-oxo-3-sulfanylideneisoindol-2-yl)pentanedioate

dimethyl 2-(1-oxo-3-sulfanylideneisoindol-2-yl)pentanedioate (PubChem CID 11404450) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is dimethyl 2-(1-oxo-3-sulfanylideneisoindol-2-yl)pentanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-oxo-3-sulfanylideneisoindol-2-yl)pentanedioate
PubChem CID11404450
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Namedimethyl 2-(1-oxo-3-sulfanylideneisoindol-2-yl)pentanedioate
SMILESCOC(=O)CCC(C(=O)OC)N1C(=O)c2ccccc2C1=S
InChIInChI=1S/C15H15NO5S/c1-20-12(17)8-7-11(15(19)21-2)16-13(18)9-5-3-4-6-10(9)14(16)22/h3-6,11H,7-8H2,1-2H3
InChIKeyDZVUHHROHSPUED-UHFFFAOYSA-N
XLogP1.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 dimethyl 2-(1-oxo-3-sulfanylideneisoindol-2-yl)pentanedioate?
The IUPAC name of dimethyl 2-(1-oxo-3-sulfanylideneisoindol-2-yl)pentanedioate (CID 11404450) is dimethyl 2-(1-oxo-3-sulfanylideneisoindol-2-yl)pentanedioate.
What is the SMILES notation for dimethyl 2-(1-oxo-3-sulfanylideneisoindol-2-yl)pentanedioate?
The canonical SMILES for dimethyl 2-(1-oxo-3-sulfanylideneisoindol-2-yl)pentanedioate is COC(=O)CCC(C(=O)OC)N1C(=O)c2ccccc2C1=S.
What is the InChIKey of dimethyl 2-(1-oxo-3-sulfanylideneisoindol-2-yl)pentanedioate?
The InChIKey is DZVUHHROHSPUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-20-12(17)8-7-11(15(19)21-2)16-13(18)9-5-3-4-6-10(9)14(16)22/h3-6,11H,7-8H2,1-2H3.
What are the key properties of dimethyl 2-(1-oxo-3-sulfanylideneisoindol-2-yl)pentanedioate?
dimethyl 2-(1-oxo-3-sulfanylideneisoindol-2-yl)pentanedioate has a molecular weight of 321.35 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-oxo-3-sulfanylideneisoindol-2-yl)pentanedioate is sourced from PubChem (CID 11404450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).