3-[(2,6-dioxopiperidin-1-yl)methylsulfanyl]propanoic acid

C9H13NO4S — CID 142868989

IUPAC3-[(2,6-dioxopiperidin-1-yl)methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCN1C(=O)CCCC1=O
InChIInChI=1S/C9H13NO4S/c11-7-2-1-3-8(12)10(7)6-15-5-4-9(13)14/h1-6H2,(H,13,14)
InChIKeyZCOLTXGHRRTASQ-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.69
Rot. Bonds5

About 3-[(2,6-dioxopiperidin-1-yl)methylsulfanyl]propanoic acid

3-[(2,6-dioxopiperidin-1-yl)methylsulfanyl]propanoic acid (PubChem CID 142868989) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 3-[(2,6-dioxopiperidin-1-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(2,6-dioxopiperidin-1-yl)methylsulfanyl]propanoic acid
PubChem CID142868989
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name3-[(2,6-dioxopiperidin-1-yl)methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCN1C(=O)CCCC1=O
InChIInChI=1S/C9H13NO4S/c11-7-2-1-3-8(12)10(7)6-15-5-4-9(13)14/h1-6H2,(H,13,14)
InChIKeyZCOLTXGHRRTASQ-UHFFFAOYSA-N
XLogP0.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dioxopiperidin-1-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(2,6-dioxopiperidin-1-yl)methylsulfanyl]propanoic acid (CID 142868989) is 3-[(2,6-dioxopiperidin-1-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(2,6-dioxopiperidin-1-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(2,6-dioxopiperidin-1-yl)methylsulfanyl]propanoic acid is O=C(O)CCSCN1C(=O)CCCC1=O.
What is the InChIKey of 3-[(2,6-dioxopiperidin-1-yl)methylsulfanyl]propanoic acid?
The InChIKey is ZCOLTXGHRRTASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c11-7-2-1-3-8(12)10(7)6-15-5-4-9(13)14/h1-6H2,(H,13,14).
What are the key properties of 3-[(2,6-dioxopiperidin-1-yl)methylsulfanyl]propanoic acid?
3-[(2,6-dioxopiperidin-1-yl)methylsulfanyl]propanoic acid has a molecular weight of 231.27 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dioxopiperidin-1-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 142868989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).