4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylbutanoic acid

C10H16N4O4S — CID 80541665

IUPAC4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H16N4O4S/c1-7(10(15)16)2-4-14-9(11-12-13-14)8-3-5-19(17,18)6-8/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyPJIMSHSTZXYACG-UHFFFAOYSA-N
MW288.33 g/mol
LogP-0.31
Rot. Bonds5

About 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylbutanoic acid

4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 80541665) has the molecular formula C10H16N4O4S and a molecular weight of 288.33 g/mol. Its IUPAC name is 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID80541665
Molecular FormulaC10H16N4O4S
Molecular Weight288.33 g/mol
Exact Mass288.09
IUPAC Name4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H16N4O4S/c1-7(10(15)16)2-4-14-9(11-12-13-14)8-3-5-19(17,18)6-8/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyPJIMSHSTZXYACG-UHFFFAOYSA-N
XLogP-0.31
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylbutanoic acid (CID 80541665) is 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylbutanoic acid is CC(CCn1nnnc1C1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is PJIMSHSTZXYACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4S/c1-7(10(15)16)2-4-14-9(11-12-13-14)8-3-5-19(17,18)6-8/h7-8H,2-6H2,1H3,(H,15,16).
What are the key properties of 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylbutanoic acid?
4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]-2-methylbutanoic acid has a molecular weight of 288.33 g/mol, XLogP of -0.31, 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]-2-methylbutanoic acid is sourced from PubChem (CID 80541665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).