3-(2-methylsulfanylphenyl)-5-(tetrazol-1-yl)benzoic acid

C15H12N4O2S — CID 67316552

IUPAC3-(2-methylsulfanylphenyl)-5-(tetrazol-1-yl)benzoic acid
SMILESCSc1ccccc1-c1cc(C(=O)O)cc(-n2cnnn2)c1
InChIInChI=1S/C15H12N4O2S/c1-22-14-5-3-2-4-13(14)10-6-11(15(20)21)8-12(7-10)19-9-16-17-18-19/h2-9H,1H3,(H,20,21)
InChIKeyATOWHDWYLMBSRO-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.75
Rot. Bonds4

About 3-(2-methylsulfanylphenyl)-5-(tetrazol-1-yl)benzoic acid

3-(2-methylsulfanylphenyl)-5-(tetrazol-1-yl)benzoic acid (PubChem CID 67316552) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-(2-methylsulfanylphenyl)-5-(tetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-methylsulfanylphenyl)-5-(tetrazol-1-yl)benzoic acid
PubChem CID67316552
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name3-(2-methylsulfanylphenyl)-5-(tetrazol-1-yl)benzoic acid
SMILESCSc1ccccc1-c1cc(C(=O)O)cc(-n2cnnn2)c1
InChIInChI=1S/C15H12N4O2S/c1-22-14-5-3-2-4-13(14)10-6-11(15(20)21)8-12(7-10)19-9-16-17-18-19/h2-9H,1H3,(H,20,21)
InChIKeyATOWHDWYLMBSRO-UHFFFAOYSA-N
XLogP2.75
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylphenyl)-5-(tetrazol-1-yl)benzoic acid?
The IUPAC name of 3-(2-methylsulfanylphenyl)-5-(tetrazol-1-yl)benzoic acid (CID 67316552) is 3-(2-methylsulfanylphenyl)-5-(tetrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(2-methylsulfanylphenyl)-5-(tetrazol-1-yl)benzoic acid?
The canonical SMILES for 3-(2-methylsulfanylphenyl)-5-(tetrazol-1-yl)benzoic acid is CSc1ccccc1-c1cc(C(=O)O)cc(-n2cnnn2)c1.
What is the InChIKey of 3-(2-methylsulfanylphenyl)-5-(tetrazol-1-yl)benzoic acid?
The InChIKey is ATOWHDWYLMBSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c1-22-14-5-3-2-4-13(14)10-6-11(15(20)21)8-12(7-10)19-9-16-17-18-19/h2-9H,1H3,(H,20,21).
What are the key properties of 3-(2-methylsulfanylphenyl)-5-(tetrazol-1-yl)benzoic acid?
3-(2-methylsulfanylphenyl)-5-(tetrazol-1-yl)benzoic acid has a molecular weight of 312.35 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylphenyl)-5-(tetrazol-1-yl)benzoic acid is sourced from PubChem (CID 67316552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).