3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium

C8H16NO4S+ — CID 3817131

IUPAC3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium
SMILESO=C(O)CCC[NH2+]C1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c10-8(11)2-1-4-9-7-3-5-14(12,13)6-7/h7,9H,1-6H2,(H,10,11)/p+1
InChIKeyLOYVVYSXUYAYIB-UHFFFAOYSA-O
MW222.29 g/mol
LogP-1.40
Rot. Bonds5

About 3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium

3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium (PubChem CID 3817131) has the molecular formula C8H16NO4S+ and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium.

Molecular Properties

Compound Name3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium
PubChem CID3817131
Molecular FormulaC8H16NO4S+
Molecular Weight222.29 g/mol
Exact Mass222.08
IUPAC Name3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium
SMILESO=C(O)CCC[NH2+]C1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c10-8(11)2-1-4-9-7-3-5-14(12,13)6-7/h7,9H,1-6H2,(H,10,11)/p+1
InChIKeyLOYVVYSXUYAYIB-UHFFFAOYSA-O
XLogP-1.40
TPSA88.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium?
The IUPAC name of 3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium (CID 3817131) is 3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium.
What is the SMILES notation for 3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium?
The canonical SMILES for 3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium is O=C(O)CCC[NH2+]C1CCS(=O)(=O)C1.
What is the InChIKey of 3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium?
The InChIKey is LOYVVYSXUYAYIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15NO4S/c10-8(11)2-1-4-9-7-3-5-14(12,13)6-7/h7,9H,1-6H2,(H,10,11)/p+1.
What are the key properties of 3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium?
3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium has a molecular weight of 222.29 g/mol, XLogP of -1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium is sourced from PubChem (CID 3817131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).