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

C18H16N4O4S — CID 1073207

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(-n2nnnc2SCC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H16N4O4S/c1-24-14-5-3-13(4-6-14)22-18(19-20-21-22)27-11-15(23)12-2-7-16-17(10-12)26-9-8-25-16/h2-7,10H,8-9,11H2,1H3
InChIKeyQOHZCVYVDQLDFS-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.42
Rot. Bonds6

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 1073207) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID1073207
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(-n2nnnc2SCC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H16N4O4S/c1-24-14-5-3-13(4-6-14)22-18(19-20-21-22)27-11-15(23)12-2-7-16-17(10-12)26-9-8-25-16/h2-7,10H,8-9,11H2,1H3
InChIKeyQOHZCVYVDQLDFS-UHFFFAOYSA-N
XLogP2.42
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(3,4-Dihydroxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 1515366
3-methoxy-4-((1-phenyl-1H-tetrazol-5-yl)oxy)benzaldehyde
CID 398233
1-(2,5-Dimethoxy-phenyl)-2-[1-(3,4-dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 648613
1-(3,4-Dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2617712
2-{[1-(4-ethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-1-phenylethanone
CID 659783
1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((5-(4-ethoxybenzyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 5183136
1-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-2-[1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 646021
1-(3-Methoxy-phenyl)-2-[1-(4-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 651816
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 654798
1-[4-Ethoxy-3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone
CID 2415521
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2548881
1-[3-[[1-(4-Hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 4882191

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone (CID 1073207) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone is COc1ccc(-n2nnnc2SCC(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is QOHZCVYVDQLDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-24-14-5-3-13(4-6-14)22-18(19-20-21-22)27-11-15(23)12-2-7-16-17(10-12)26-9-8-25-16/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 384.42 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 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-methoxyphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 1073207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).