4-(2H-tetrazol-5-ylmethylsulfanyl)benzoic acid

C9H8N4O2S — CID 57457055

IUPAC4-(2H-tetrazol-5-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(SCc2nn[nH]n2)cc1
InChIInChI=1S/C9H8N4O2S/c14-9(15)6-1-3-7(4-2-6)16-5-8-10-12-13-11-8/h1-4H,5H2,(H,14,15)(H,10,11,12,13)
InChIKeyJXMZWPQQLTVBAQ-UHFFFAOYSA-N
MW236.26 g/mol
LogP1.19
Rot. Bonds4

About 4-(2H-tetrazol-5-ylmethylsulfanyl)benzoic acid

4-(2H-tetrazol-5-ylmethylsulfanyl)benzoic acid (PubChem CID 57457055) has the molecular formula C9H8N4O2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 4-(2H-tetrazol-5-ylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-(2H-tetrazol-5-ylmethylsulfanyl)benzoic acid
PubChem CID57457055
Molecular FormulaC9H8N4O2S
Molecular Weight236.26 g/mol
Exact Mass236.04
IUPAC Name4-(2H-tetrazol-5-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(SCc2nn[nH]n2)cc1
InChIInChI=1S/C9H8N4O2S/c14-9(15)6-1-3-7(4-2-6)16-5-8-10-12-13-11-8/h1-4H,5H2,(H,14,15)(H,10,11,12,13)
InChIKeyJXMZWPQQLTVBAQ-UHFFFAOYSA-N
XLogP1.19
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2H-tetrazol-5-ylmethylsulfanyl)benzoic acid?
The IUPAC name of 4-(2H-tetrazol-5-ylmethylsulfanyl)benzoic acid (CID 57457055) is 4-(2H-tetrazol-5-ylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 4-(2H-tetrazol-5-ylmethylsulfanyl)benzoic acid?
The canonical SMILES for 4-(2H-tetrazol-5-ylmethylsulfanyl)benzoic acid is O=C(O)c1ccc(SCc2nn[nH]n2)cc1.
What is the InChIKey of 4-(2H-tetrazol-5-ylmethylsulfanyl)benzoic acid?
The InChIKey is JXMZWPQQLTVBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S/c14-9(15)6-1-3-7(4-2-6)16-5-8-10-12-13-11-8/h1-4H,5H2,(H,14,15)(H,10,11,12,13).
What are the key properties of 4-(2H-tetrazol-5-ylmethylsulfanyl)benzoic acid?
4-(2H-tetrazol-5-ylmethylsulfanyl)benzoic acid has a molecular weight of 236.26 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-tetrazol-5-ylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 57457055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).