4-(5-methylsulfanyltetrazol-1-yl)benzoic acid

C9H8N4O2S — CID 940731

IUPAC4-(5-methylsulfanyltetrazol-1-yl)benzoic acid
SMILESCSc1nnnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H8N4O2S/c1-16-9-10-11-12-13(9)7-4-2-6(3-5-7)8(14)15/h2-5H,1H3,(H,14,15)
InChIKeyRGLFMDVMQULYPX-UHFFFAOYSA-N
MW236.26 g/mol
LogP1.08
Rot. Bonds3

About 4-(5-methylsulfanyltetrazol-1-yl)benzoic acid

4-(5-methylsulfanyltetrazol-1-yl)benzoic acid (PubChem CID 940731) has the molecular formula C9H8N4O2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 4-(5-methylsulfanyltetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-methylsulfanyltetrazol-1-yl)benzoic acid
PubChem CID940731
Molecular FormulaC9H8N4O2S
Molecular Weight236.26 g/mol
Exact Mass236.04
IUPAC Name4-(5-methylsulfanyltetrazol-1-yl)benzoic acid
SMILESCSc1nnnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H8N4O2S/c1-16-9-10-11-12-13(9)7-4-2-6(3-5-7)8(14)15/h2-5H,1H3,(H,14,15)
InChIKeyRGLFMDVMQULYPX-UHFFFAOYSA-N
XLogP1.08
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylsulfanyltetrazol-1-yl)benzoic acid?
The IUPAC name of 4-(5-methylsulfanyltetrazol-1-yl)benzoic acid (CID 940731) is 4-(5-methylsulfanyltetrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(5-methylsulfanyltetrazol-1-yl)benzoic acid?
The canonical SMILES for 4-(5-methylsulfanyltetrazol-1-yl)benzoic acid is CSc1nnnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(5-methylsulfanyltetrazol-1-yl)benzoic acid?
The InChIKey is RGLFMDVMQULYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S/c1-16-9-10-11-12-13(9)7-4-2-6(3-5-7)8(14)15/h2-5H,1H3,(H,14,15).
What are the key properties of 4-(5-methylsulfanyltetrazol-1-yl)benzoic acid?
4-(5-methylsulfanyltetrazol-1-yl)benzoic acid has a molecular weight of 236.26 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylsulfanyltetrazol-1-yl)benzoic acid is sourced from PubChem (CID 940731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).