propan-2-yl 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetate

C14H16N4O4S — CID 645572

IUPACpropan-2-yl 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetate
SMILESCC(C)OC(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16N4O4S/c1-9(2)22-13(19)8-23-14-15-16-17-18(14)10-3-4-11-12(7-10)21-6-5-20-11/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyPBPLHLBHXWGWNF-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.48
Rot. Bonds5

About propan-2-yl 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetate

propan-2-yl 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetate (PubChem CID 645572) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is propan-2-yl 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetate
PubChem CID645572
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Namepropan-2-yl 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetate
SMILESCC(C)OC(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16N4O4S/c1-9(2)22-13(19)8-23-14-15-16-17-18(14)10-3-4-11-12(7-10)21-6-5-20-11/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyPBPLHLBHXWGWNF-UHFFFAOYSA-N
XLogP1.48
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861219
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-(3,4-dimethoxyphenyl)-5-tetrazolyl]thio]acetamide
CID 645218
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[1-(2,5-dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 647087
2-[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-1-[4-(4-methoxy-phenyl)-piperazin-1-yl]-ethanone
CID 655703
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[1-(3-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 1075028
N-[4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide
CID 1175754
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615834
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2618650
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2621219
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanylacetamide
CID 3212984
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 5210656
2-[1-(2,4-difluorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 1026919

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetate?
The IUPAC name of propan-2-yl 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetate (CID 645572) is propan-2-yl 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetate?
The canonical SMILES for propan-2-yl 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetate is CC(C)OC(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of propan-2-yl 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetate?
The InChIKey is PBPLHLBHXWGWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-9(2)22-13(19)8-23-14-15-16-17-18(14)10-3-4-11-12(7-10)21-6-5-20-11/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of propan-2-yl 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetate?
propan-2-yl 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetate has a molecular weight of 336.37 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 645572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).