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

C17H13FN4O3S — CID 1449807

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1cccc(F)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13FN4O3S/c18-12-2-1-3-13(9-12)22-17(19-20-21-22)26-10-14(23)11-4-5-15-16(8-11)25-7-6-24-15/h1-5,8-9H,6-7,10H2
InChIKeyZCLXVRKYBHIBGF-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.55
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 1449807) has the molecular formula C17H13FN4O3S and a molecular weight of 372.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID1449807
Molecular FormulaC17H13FN4O3S
Molecular Weight372.38 g/mol
Exact Mass372.07
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1cccc(F)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13FN4O3S/c18-12-2-1-3-13(9-12)22-17(19-20-21-22)26-10-14(23)11-4-5-15-16(8-11)25-7-6-24-15/h1-5,8-9H,6-7,10H2
InChIKeyZCLXVRKYBHIBGF-UHFFFAOYSA-N
XLogP2.55
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone (CID 1449807) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1-c1cccc(F)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is ZCLXVRKYBHIBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3S/c18-12-2-1-3-13(9-12)22-17(19-20-21-22)26-10-14(23)11-4-5-15-16(8-11)25-7-6-24-15/h1-5,8-9H,6-7,10H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 372.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 1449807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).