2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C17H13BrN4O3S — CID 5173797

IUPAC2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(CSc1nnnn1-c1ccc(Br)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13BrN4O3S/c18-12-2-4-13(5-3-12)22-17(19-20-21-22)26-10-14(23)11-1-6-15-16(9-11)25-8-7-24-15/h1-6,9H,7-8,10H2
InChIKeyPMOABPBUCIQDGE-UHFFFAOYSA-N
MW433.29 g/mol
LogP3.17
Rot. Bonds5

About 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 5173797) has the molecular formula C17H13BrN4O3S and a molecular weight of 433.29 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID5173797
Molecular FormulaC17H13BrN4O3S
Molecular Weight433.29 g/mol
Exact Mass431.99
IUPAC Name2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(CSc1nnnn1-c1ccc(Br)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13BrN4O3S/c18-12-2-4-13(5-3-12)22-17(19-20-21-22)26-10-14(23)11-1-6-15-16(9-11)25-8-7-24-15/h1-6,9H,7-8,10H2
InChIKeyPMOABPBUCIQDGE-UHFFFAOYSA-N
XLogP3.17
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7713624
1-(4-bromophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 4814776
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(4-ethoxyphenyl)ethanone
CID 3438973
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 5006520
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethylphenyl)ethanone
CID 1452307
1-(4-bromophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 7562864
methyl 4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1175736
N,N-dicyclohexyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175723
N-cyclopentyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175747
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 1357303
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449756
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide
CID 5022235

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 5173797) is 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is O=C(CSc1nnnn1-c1ccc(Br)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is PMOABPBUCIQDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O3S/c18-12-2-4-13(5-3-12)22-17(19-20-21-22)26-10-14(23)11-1-6-15-16(9-11)25-8-7-24-15/h1-6,9H,7-8,10H2.
What are the key properties of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 433.29 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 5173797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).