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

C7H10N4O4S — CID 66043169

IUPAC2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C7H10N4O4S/c12-6(13)3-11-7(8-9-10-11)5-1-2-16(14,15)4-5/h5H,1-4H2,(H,12,13)
InChIKeyRRPXEZKYPLRLQL-UHFFFAOYSA-N
MW246.25 g/mol
LogP-1.34
Rot. Bonds3

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

2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]acetic acid (PubChem CID 66043169) has the molecular formula C7H10N4O4S and a molecular weight of 246.25 g/mol. Its IUPAC name is 2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]acetic acid
PubChem CID66043169
Molecular FormulaC7H10N4O4S
Molecular Weight246.25 g/mol
Exact Mass246.04
IUPAC Name2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C7H10N4O4S/c12-6(13)3-11-7(8-9-10-11)5-1-2-16(14,15)4-5/h5H,1-4H2,(H,12,13)
InChIKeyRRPXEZKYPLRLQL-UHFFFAOYSA-N
XLogP-1.34
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]acetic acid (CID 66043169) is 2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]acetic acid is O=C(O)Cn1nnnc1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]acetic acid?
The InChIKey is RRPXEZKYPLRLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O4S/c12-6(13)3-11-7(8-9-10-11)5-1-2-16(14,15)4-5/h5H,1-4H2,(H,12,13).
What are the key properties of 2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]acetic acid?
2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]acetic acid has a molecular weight of 246.25 g/mol, XLogP of -1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]acetic acid is sourced from PubChem (CID 66043169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).