2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetic acid

C11H12N4O4S — CID 858302

IUPAC2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
SMILESCOc1ccc(OC)c(-n2nnnc2SCC(=O)O)c1
InChIInChI=1S/C11H12N4O4S/c1-18-7-3-4-9(19-2)8(5-7)15-11(12-13-14-15)20-6-10(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyPWOKZXDPGFVGAG-UHFFFAOYSA-N
MW296.31 g/mol
LogP0.86
Rot. Bonds6

About 2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetic acid

2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetic acid (PubChem CID 858302) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
PubChem CID858302
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
SMILESCOc1ccc(OC)c(-n2nnnc2SCC(=O)O)c1
InChIInChI=1S/C11H12N4O4S/c1-18-7-3-4-9(19-2)8(5-7)15-11(12-13-14-15)20-6-10(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyPWOKZXDPGFVGAG-UHFFFAOYSA-N
XLogP0.86
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetic acid (CID 858302) is 2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetic acid is COc1ccc(OC)c(-n2nnnc2SCC(=O)O)c1.
What is the InChIKey of 2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetic acid?
The InChIKey is PWOKZXDPGFVGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-18-7-3-4-9(19-2)8(5-7)15-11(12-13-14-15)20-6-10(16)17/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetic acid?
2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetic acid has a molecular weight of 296.31 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 858302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).