2-[(1,1-dioxothiolan-3-yl)-(1-methyltetrazol-5-yl)amino]acetic acid

C8H13N5O4S — CID 63152209

IUPAC2-[(1,1-dioxothiolan-3-yl)-(1-methyltetrazol-5-yl)amino]acetic acid
SMILESCn1nnnc1N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H13N5O4S/c1-12-8(9-10-11-12)13(4-7(14)15)6-2-3-18(16,17)5-6/h6H,2-5H2,1H3,(H,14,15)
InChIKeyGDYQVOOZXRRGJG-UHFFFAOYSA-N
MW275.29 g/mol
LogP-1.71
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)-(1-methyltetrazol-5-yl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(1-methyltetrazol-5-yl)amino]acetic acid (PubChem CID 63152209) has the molecular formula C8H13N5O4S and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(1-methyltetrazol-5-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(1-methyltetrazol-5-yl)amino]acetic acid
PubChem CID63152209
Molecular FormulaC8H13N5O4S
Molecular Weight275.29 g/mol
Exact Mass275.07
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(1-methyltetrazol-5-yl)amino]acetic acid
SMILESCn1nnnc1N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H13N5O4S/c1-12-8(9-10-11-12)13(4-7(14)15)6-2-3-18(16,17)5-6/h6H,2-5H2,1H3,(H,14,15)
InChIKeyGDYQVOOZXRRGJG-UHFFFAOYSA-N
XLogP-1.71
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 5-1.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(1-methyltetrazol-5-yl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(1-methyltetrazol-5-yl)amino]acetic acid (CID 63152209) is 2-[(1,1-dioxothiolan-3-yl)-(1-methyltetrazol-5-yl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(1-methyltetrazol-5-yl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(1-methyltetrazol-5-yl)amino]acetic acid is Cn1nnnc1N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(1-methyltetrazol-5-yl)amino]acetic acid?
The InChIKey is GDYQVOOZXRRGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O4S/c1-12-8(9-10-11-12)13(4-7(14)15)6-2-3-18(16,17)5-6/h6H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(1-methyltetrazol-5-yl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(1-methyltetrazol-5-yl)amino]acetic acid has a molecular weight of 275.29 g/mol, XLogP of -1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(1-methyltetrazol-5-yl)amino]acetic acid is sourced from PubChem (CID 63152209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).