2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid

C12H10ClNO4S — CID 2827715

IUPAC2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESO=C(O)CSC1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C12H10ClNO4S/c13-7-1-3-8(4-2-7)14-10(15)5-9(12(14)18)19-6-11(16)17/h1-4,9H,5-6H2,(H,16,17)
InChIKeyVJQIELFQBSTLSN-UHFFFAOYSA-N
MW299.74 g/mol
LogP1.79
Rot. Bonds4

About 2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid

2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (PubChem CID 2827715) has the molecular formula C12H10ClNO4S and a molecular weight of 299.74 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
PubChem CID2827715
Molecular FormulaC12H10ClNO4S
Molecular Weight299.74 g/mol
Exact Mass299.00
IUPAC Name2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESO=C(O)CSC1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C12H10ClNO4S/c13-7-1-3-8(4-2-7)14-10(15)5-9(12(14)18)19-6-11(16)17/h1-4,9H,5-6H2,(H,16,17)
InChIKeyVJQIELFQBSTLSN-UHFFFAOYSA-N
XLogP1.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (CID 2827715) is 2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is O=C(O)CSC1CC(=O)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The InChIKey is VJQIELFQBSTLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4S/c13-7-1-3-8(4-2-7)14-10(15)5-9(12(14)18)19-6-11(16)17/h1-4,9H,5-6H2,(H,16,17).
What are the key properties of 2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid has a molecular weight of 299.74 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is sourced from PubChem (CID 2827715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).