3-(5-sulfanyltetrazol-5-yl)benzoic acid

C8H6N4O2S — CID 57121950

IUPAC3-(5-sulfanyltetrazol-5-yl)benzoic acid
SMILESO=C(O)c1cccc(C2(S)N=NN=N2)c1
InChIInChI=1S/C8H6N4O2S/c13-7(14)5-2-1-3-6(4-5)8(15)9-11-12-10-8/h1-4,15H,(H,13,14)
InChIKeyDNRWATPNCSTLSF-UHFFFAOYSA-N
MW222.23 g/mol
LogP2.26
Rot. Bonds2

About 3-(5-sulfanyltetrazol-5-yl)benzoic acid

3-(5-sulfanyltetrazol-5-yl)benzoic acid (PubChem CID 57121950) has the molecular formula C8H6N4O2S and a molecular weight of 222.23 g/mol. Its IUPAC name is 3-(5-sulfanyltetrazol-5-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-sulfanyltetrazol-5-yl)benzoic acid
PubChem CID57121950
Molecular FormulaC8H6N4O2S
Molecular Weight222.23 g/mol
Exact Mass222.02
IUPAC Name3-(5-sulfanyltetrazol-5-yl)benzoic acid
SMILESO=C(O)c1cccc(C2(S)N=NN=N2)c1
InChIInChI=1S/C8H6N4O2S/c13-7(14)5-2-1-3-6(4-5)8(15)9-11-12-10-8/h1-4,15H,(H,13,14)
InChIKeyDNRWATPNCSTLSF-UHFFFAOYSA-N
XLogP2.26
TPSA86.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-sulfanyltetrazol-5-yl)benzoic acid?
The IUPAC name of 3-(5-sulfanyltetrazol-5-yl)benzoic acid (CID 57121950) is 3-(5-sulfanyltetrazol-5-yl)benzoic acid.
What is the SMILES notation for 3-(5-sulfanyltetrazol-5-yl)benzoic acid?
The canonical SMILES for 3-(5-sulfanyltetrazol-5-yl)benzoic acid is O=C(O)c1cccc(C2(S)N=NN=N2)c1.
What is the InChIKey of 3-(5-sulfanyltetrazol-5-yl)benzoic acid?
The InChIKey is DNRWATPNCSTLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2S/c13-7(14)5-2-1-3-6(4-5)8(15)9-11-12-10-8/h1-4,15H,(H,13,14).
What are the key properties of 3-(5-sulfanyltetrazol-5-yl)benzoic acid?
3-(5-sulfanyltetrazol-5-yl)benzoic acid has a molecular weight of 222.23 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-sulfanyltetrazol-5-yl)benzoic acid is sourced from PubChem (CID 57121950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).