4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butanoic acid

C9H14N4O4S — CID 66046766

IUPAC4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1nnnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14N4O4S/c14-8(15)2-1-4-13-9(10-11-12-13)7-3-5-18(16,17)6-7/h7H,1-6H2,(H,14,15)
InChIKeyPUGPTWMCXUVMIA-UHFFFAOYSA-N
MW274.30 g/mol
LogP-0.56
Rot. Bonds5

About 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butanoic acid

4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butanoic acid (PubChem CID 66046766) has the molecular formula C9H14N4O4S and a molecular weight of 274.30 g/mol. Its IUPAC name is 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butanoic acid
PubChem CID66046766
Molecular FormulaC9H14N4O4S
Molecular Weight274.30 g/mol
Exact Mass274.07
IUPAC Name4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1nnnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14N4O4S/c14-8(15)2-1-4-13-9(10-11-12-13)7-3-5-18(16,17)6-7/h7H,1-6H2,(H,14,15)
InChIKeyPUGPTWMCXUVMIA-UHFFFAOYSA-N
XLogP-0.56
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butanoic acid (CID 66046766) is 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butanoic acid is O=C(O)CCCn1nnnc1C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butanoic acid?
The InChIKey is PUGPTWMCXUVMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4S/c14-8(15)2-1-4-13-9(10-11-12-13)7-3-5-18(16,17)6-7/h7H,1-6H2,(H,14,15).
What are the key properties of 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butanoic acid?
4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butanoic acid has a molecular weight of 274.30 g/mol, XLogP of -0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66046766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).