2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]propanoic acid

C8H12N4O4S — CID 66042181

IUPAC2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12N4O4S/c1-5(8(13)14)12-7(9-10-11-12)6-2-3-17(15,16)4-6/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyMZFHIOOKDTVPAO-UHFFFAOYSA-N
MW260.27 g/mol
LogP-0.78
Rot. Bonds3

About 2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]propanoic acid

2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]propanoic acid (PubChem CID 66042181) has the molecular formula C8H12N4O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]propanoic acid
PubChem CID66042181
Molecular FormulaC8H12N4O4S
Molecular Weight260.27 g/mol
Exact Mass260.06
IUPAC Name2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12N4O4S/c1-5(8(13)14)12-7(9-10-11-12)6-2-3-17(15,16)4-6/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyMZFHIOOKDTVPAO-UHFFFAOYSA-N
XLogP-0.78
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]propanoic acid (CID 66042181) is 2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]propanoic acid is CC(C(=O)O)n1nnnc1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]propanoic acid?
The InChIKey is MZFHIOOKDTVPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4S/c1-5(8(13)14)12-7(9-10-11-12)6-2-3-17(15,16)4-6/h5-6H,2-4H2,1H3,(H,13,14).
What are the key properties of 2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]propanoic acid?
2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]propanoic acid has a molecular weight of 260.27 g/mol, XLogP of -0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 66042181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).