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

C17H14N4O4S — CID 2482987

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc(O)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14N4O4S/c22-13-4-2-12(3-5-13)21-17(18-19-20-21)26-10-14(23)11-1-6-15-16(9-11)25-8-7-24-15/h1-6,9,22H,7-8,10H2
InChIKeyOFTSSPHLLHFFPF-UHFFFAOYSA-N
MW370.39 g/mol
LogP2.11
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 2482987) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID2482987
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc(O)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14N4O4S/c22-13-4-2-12(3-5-13)21-17(18-19-20-21)26-10-14(23)11-1-6-15-16(9-11)25-8-7-24-15/h1-6,9,22H,7-8,10H2
InChIKeyOFTSSPHLLHFFPF-UHFFFAOYSA-N
XLogP2.11
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone (CID 2482987) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1-c1ccc(O)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is OFTSSPHLLHFFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S/c22-13-4-2-12(3-5-13)21-17(18-19-20-21)26-10-14(23)11-1-6-15-16(9-11)25-8-7-24-15/h1-6,9,22H,7-8,10H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 370.39 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 2482987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).