2-acetamido-3-(thiolan-1-ium-1-yl)propanoic acid

C9H16NO3S+ — CID 118753527

IUPAC2-acetamido-3-(thiolan-1-ium-1-yl)propanoic acid
SMILESCC(=O)NC(C[S+]1CCCC1)C(=O)O
InChIInChI=1S/C9H15NO3S/c1-7(11)10-8(9(12)13)6-14-4-2-3-5-14/h8H,2-6H2,1H3,(H-,10,11,12,13)/p+1
InChIKeyGVQJWESJDAFSBN-UHFFFAOYSA-O
MW218.30 g/mol
LogP-0.01
Rot. Bonds4

About 2-acetamido-3-(thiolan-1-ium-1-yl)propanoic acid

2-acetamido-3-(thiolan-1-ium-1-yl)propanoic acid (PubChem CID 118753527) has the molecular formula C9H16NO3S+ and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-acetamido-3-(thiolan-1-ium-1-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(thiolan-1-ium-1-yl)propanoic acid
PubChem CID118753527
Molecular FormulaC9H16NO3S+
Molecular Weight218.30 g/mol
Exact Mass218.08
IUPAC Name2-acetamido-3-(thiolan-1-ium-1-yl)propanoic acid
SMILESCC(=O)NC(C[S+]1CCCC1)C(=O)O
InChIInChI=1S/C9H15NO3S/c1-7(11)10-8(9(12)13)6-14-4-2-3-5-14/h8H,2-6H2,1H3,(H-,10,11,12,13)/p+1
InChIKeyGVQJWESJDAFSBN-UHFFFAOYSA-O
XLogP-0.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(thiolan-1-ium-1-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(thiolan-1-ium-1-yl)propanoic acid (CID 118753527) is 2-acetamido-3-(thiolan-1-ium-1-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(thiolan-1-ium-1-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(thiolan-1-ium-1-yl)propanoic acid is CC(=O)NC(C[S+]1CCCC1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(thiolan-1-ium-1-yl)propanoic acid?
The InChIKey is GVQJWESJDAFSBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15NO3S/c1-7(11)10-8(9(12)13)6-14-4-2-3-5-14/h8H,2-6H2,1H3,(H-,10,11,12,13)/p+1.
What are the key properties of 2-acetamido-3-(thiolan-1-ium-1-yl)propanoic acid?
2-acetamido-3-(thiolan-1-ium-1-yl)propanoic acid has a molecular weight of 218.30 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(thiolan-1-ium-1-yl)propanoic acid is sourced from PubChem (CID 118753527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).