3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one

C13H14N4O2S — CID 17431097

IUPAC3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one
SMILESCc1cccc(C)c1-n1nnnc1SC1CCOC1=O
InChIInChI=1S/C13H14N4O2S/c1-8-4-3-5-9(2)11(8)17-13(14-15-16-17)20-10-6-7-19-12(10)18/h3-5,10H,6-7H2,1-2H3
InChIKeyLLXLKBVQBQNNPX-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.69
Rot. Bonds3

About 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one

3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one (PubChem CID 17431097) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one.

Molecular Properties

Compound Name3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one
PubChem CID17431097
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one
SMILESCc1cccc(C)c1-n1nnnc1SC1CCOC1=O
InChIInChI=1S/C13H14N4O2S/c1-8-4-3-5-9(2)11(8)17-13(14-15-16-17)20-10-6-7-19-12(10)18/h3-5,10H,6-7H2,1-2H3
InChIKeyLLXLKBVQBQNNPX-UHFFFAOYSA-N
XLogP1.69
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one?
The IUPAC name of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one (CID 17431097) is 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one.
What is the SMILES notation for 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one?
The canonical SMILES for 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one is Cc1cccc(C)c1-n1nnnc1SC1CCOC1=O.
What is the InChIKey of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one?
The InChIKey is LLXLKBVQBQNNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-8-4-3-5-9(2)11(8)17-13(14-15-16-17)20-10-6-7-19-12(10)18/h3-5,10H,6-7H2,1-2H3.
What are the key properties of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one?
3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one has a molecular weight of 290.35 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one is sourced from PubChem (CID 17431097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).