3-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]pentanoic acid

C11H18N4O4S — CID 81070221

IUPAC3-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1nnnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N4O4S/c1-2-8(5-10(16)17)6-15-11(12-13-14-15)9-3-4-20(18,19)7-9/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyAJOMKFUCSFVKFW-UHFFFAOYSA-N
MW302.36 g/mol
LogP0.08
Rot. Bonds6

About 3-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]pentanoic acid

3-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]pentanoic acid (PubChem CID 81070221) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]pentanoic acid
PubChem CID81070221
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name3-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1nnnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N4O4S/c1-2-8(5-10(16)17)6-15-11(12-13-14-15)9-3-4-20(18,19)7-9/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyAJOMKFUCSFVKFW-UHFFFAOYSA-N
XLogP0.08
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 50.08
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]methyl]pentanoic acid?
The IUPAC name of 3-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]pentanoic acid (CID 81070221) is 3-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]pentanoic acid.
What is the SMILES notation for 3-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]pentanoic acid?
The canonical SMILES for 3-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]pentanoic acid is CCC(CC(=O)O)Cn1nnnc1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]pentanoic acid?
The InChIKey is AJOMKFUCSFVKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-2-8(5-10(16)17)6-15-11(12-13-14-15)9-3-4-20(18,19)7-9/h8-9H,2-7H2,1H3,(H,16,17).
What are the key properties of 3-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]pentanoic acid?
3-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]pentanoic acid has a molecular weight of 302.36 g/mol, XLogP of 0.08, 6 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]methyl]pentanoic acid is sourced from PubChem (CID 81070221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).