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

C9H14N4O4S — CID 66046031

IUPAC3-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCC(Cn1nnnc1C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C9H14N4O4S/c1-6(9(14)15)4-13-8(10-11-12-13)7-2-3-18(16,17)5-7/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyYMPKNWMROQFXHF-UHFFFAOYSA-N
MW274.30 g/mol
LogP-0.70
Rot. Bonds4

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

3-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylpropanoic acid (PubChem CID 66046031) has the molecular formula C9H14N4O4S and a molecular weight of 274.30 g/mol. Its IUPAC name is 3-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylpropanoic acid
PubChem CID66046031
Molecular FormulaC9H14N4O4S
Molecular Weight274.30 g/mol
Exact Mass274.07
IUPAC Name3-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCC(Cn1nnnc1C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C9H14N4O4S/c1-6(9(14)15)4-13-8(10-11-12-13)7-2-3-18(16,17)5-7/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyYMPKNWMROQFXHF-UHFFFAOYSA-N
XLogP-0.70
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylpropanoic acid (CID 66046031) is 3-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylpropanoic acid is CC(Cn1nnnc1C1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 3-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is YMPKNWMROQFXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4S/c1-6(9(14)15)4-13-8(10-11-12-13)7-2-3-18(16,17)5-7/h6-7H,2-5H2,1H3,(H,14,15).
What are the key properties of 3-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylpropanoic acid?
3-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 274.30 g/mol, XLogP of -0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 66046031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).