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

C14H16N4O3S — CID 653053

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone
SMILESCCCn1nnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16N4O3S/c1-2-5-18-14(15-16-17-18)22-9-11(19)10-3-4-12-13(8-10)21-7-6-20-12/h3-4,8H,2,5-7,9H2,1H3
InChIKeyHQRGXNLWCBQAIW-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.83
Rot. Bonds6

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone (PubChem CID 653053) 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-propyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone
PubChem CID653053
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone
SMILESCCCn1nnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16N4O3S/c1-2-5-18-14(15-16-17-18)22-9-11(19)10-3-4-12-13(8-10)21-7-6-20-12/h3-4,8H,2,5-7,9H2,1H3
InChIKeyHQRGXNLWCBQAIW-UHFFFAOYSA-N
XLogP1.83
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.83
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-methyltetrazol-5-yl)sulfanylethanone
CID 3152695
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 973198
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 645195
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 645388
2-(1-Cyclopentyl-1H-tetrazol-5-ylsulfanyl)-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-ethanone
CID 649331
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 651372
2-(1-Cyclohexyl-1H-tetrazol-5-ylsulfanyl)-1-(3-methoxy-phenyl)-ethanone
CID 1440817
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-1-(3-methoxy-phenyl)-ethanone
CID 1452222
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2962925
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(1-propan-2-yl-5-tetrazolyl)thio]ethanone
CID 3212965
1-(3-Methoxy-phenyl)-2-(1-methyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 655955
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2747333

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone (CID 653053) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone is CCCn1nnnc1SCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone?
The InChIKey is HQRGXNLWCBQAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-2-5-18-14(15-16-17-18)22-9-11(19)10-3-4-12-13(8-10)21-7-6-20-12/h3-4,8H,2,5-7,9H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone has a molecular weight of 320.37 g/mol, XLogP of 1.83, 6 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-propyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 653053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).