[2-(2,5-dioxopyrrolidin-1-yl)acetyl] 3-sulfanylpropanoate

C9H11NO5S — CID 174755837

IUPAC[2-(2,5-dioxopyrrolidin-1-yl)acetyl] 3-sulfanylpropanoate
SMILESO=C(CCS)OC(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C9H11NO5S/c11-6-1-2-7(12)10(6)5-9(14)15-8(13)3-4-16/h16H,1-5H2
InChIKeyCACWKMHNZAXRJQ-UHFFFAOYSA-N
MW245.26 g/mol
LogP-0.47
Rot. Bonds4

About [2-(2,5-dioxopyrrolidin-1-yl)acetyl] 3-sulfanylpropanoate

[2-(2,5-dioxopyrrolidin-1-yl)acetyl] 3-sulfanylpropanoate (PubChem CID 174755837) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is [2-(2,5-dioxopyrrolidin-1-yl)acetyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[2-(2,5-dioxopyrrolidin-1-yl)acetyl] 3-sulfanylpropanoate
PubChem CID174755837
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name[2-(2,5-dioxopyrrolidin-1-yl)acetyl] 3-sulfanylpropanoate
SMILESO=C(CCS)OC(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C9H11NO5S/c11-6-1-2-7(12)10(6)5-9(14)15-8(13)3-4-16/h16H,1-5H2
InChIKeyCACWKMHNZAXRJQ-UHFFFAOYSA-N
XLogP-0.47
TPSA80.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dioxopyrrolidin-1-yl)acetyl] 3-sulfanylpropanoate?
The IUPAC name of [2-(2,5-dioxopyrrolidin-1-yl)acetyl] 3-sulfanylpropanoate (CID 174755837) is [2-(2,5-dioxopyrrolidin-1-yl)acetyl] 3-sulfanylpropanoate.
What is the SMILES notation for [2-(2,5-dioxopyrrolidin-1-yl)acetyl] 3-sulfanylpropanoate?
The canonical SMILES for [2-(2,5-dioxopyrrolidin-1-yl)acetyl] 3-sulfanylpropanoate is O=C(CCS)OC(=O)CN1C(=O)CCC1=O.
What is the InChIKey of [2-(2,5-dioxopyrrolidin-1-yl)acetyl] 3-sulfanylpropanoate?
The InChIKey is CACWKMHNZAXRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c11-6-1-2-7(12)10(6)5-9(14)15-8(13)3-4-16/h16H,1-5H2.
What are the key properties of [2-(2,5-dioxopyrrolidin-1-yl)acetyl] 3-sulfanylpropanoate?
[2-(2,5-dioxopyrrolidin-1-yl)acetyl] 3-sulfanylpropanoate has a molecular weight of 245.26 g/mol, XLogP of -0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dioxopyrrolidin-1-yl)acetyl] 3-sulfanylpropanoate is sourced from PubChem (CID 174755837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).