1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone

C14H16N4O3S — CID 3212965

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
SMILESCC(C)n1nnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16N4O3S/c1-9(2)18-14(15-16-17-18)22-8-11(19)10-3-4-12-13(7-10)21-6-5-20-12/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyRYINBEFZQUPVNQ-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.00
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone (PubChem CID 3212965) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
PubChem CID3212965
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
SMILESCC(C)n1nnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16N4O3S/c1-9(2)18-14(15-16-17-18)22-8-11(19)10-3-4-12-13(7-10)21-6-5-20-12/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyRYINBEFZQUPVNQ-UHFFFAOYSA-N
XLogP2.00
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.00
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-propan-2-yltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone (CID 3212965) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone is CC(C)n1nnnc1SCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
The InChIKey is RYINBEFZQUPVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-9(2)18-14(15-16-17-18)22-8-11(19)10-3-4-12-13(7-10)21-6-5-20-12/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone has a molecular weight of 320.37 g/mol, XLogP of 2.00, 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-propan-2-yltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 3212965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).