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

C8H16ClNO4S — CID 21206250

IUPAC3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium chloride
SMILESO=C(O)CCC[NH2+]C1CCS(=O)(=O)C1.[Cl-]
InChIInChI=1S/C8H15NO4S.ClH/c10-8(11)2-1-4-9-7-3-5-14(12,13)6-7;/h7,9H,1-6H2,(H,10,11);1H
InChIKeyFDMHWOXRUVPNCJ-UHFFFAOYSA-N
MW257.74 g/mol
LogP-4.39
Rot. Bonds5

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

3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium chloride (PubChem CID 21206250) has the molecular formula C8H16ClNO4S and a molecular weight of 257.74 g/mol. Its IUPAC name is 3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium chloride.

Molecular Properties

Compound Name3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium chloride
PubChem CID21206250
Molecular FormulaC8H16ClNO4S
Molecular Weight257.74 g/mol
Exact Mass257.05
IUPAC Name3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium chloride
SMILESO=C(O)CCC[NH2+]C1CCS(=O)(=O)C1.[Cl-]
InChIInChI=1S/C8H15NO4S.ClH/c10-8(11)2-1-4-9-7-3-5-14(12,13)6-7;/h7,9H,1-6H2,(H,10,11);1H
InChIKeyFDMHWOXRUVPNCJ-UHFFFAOYSA-N
XLogP-4.39
TPSA88.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 5-4.39
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 chloride?
The IUPAC name of 3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium chloride (CID 21206250) is 3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium chloride.
What is the SMILES notation for 3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium chloride?
The canonical SMILES for 3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium chloride is O=C(O)CCC[NH2+]C1CCS(=O)(=O)C1.[Cl-].
What is the InChIKey of 3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium chloride?
The InChIKey is FDMHWOXRUVPNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S.ClH/c10-8(11)2-1-4-9-7-3-5-14(12,13)6-7;/h7,9H,1-6H2,(H,10,11);1H.
What are the key properties of 3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium chloride?
3-carboxypropyl-(1,1-dioxothiolan-3-yl)azanium chloride has a molecular weight of 257.74 g/mol, XLogP of -4.39, 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 chloride is sourced from PubChem (CID 21206250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).