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

C12H12N4O3S — CID 3152695

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H12N4O3S/c1-16-12(13-14-15-16)20-7-9(17)8-2-3-10-11(6-8)19-5-4-18-10/h2-3,6H,4-5,7H2,1H3
InChIKeyYNFNULNECCJTJW-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.96
Rot. Bonds4

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 3152695) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID3152695
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H12N4O3S/c1-16-12(13-14-15-16)20-7-9(17)8-2-3-10-11(6-8)19-5-4-18-10/h2-3,6H,4-5,7H2,1H3
InChIKeyYNFNULNECCJTJW-UHFFFAOYSA-N
XLogP0.96
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2747334
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 973198
2-(1-Cyclopentyl-1H-tetrazol-5-ylsulfanyl)-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-ethanone
CID 649331
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-(3,4-dimethoxyphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 712829
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 653053
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
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 3212920
Cathepsin X inhibitor Z9
CID 4819173

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 3152695) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cn1nnnc1SCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is YNFNULNECCJTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-16-12(13-14-15-16)20-7-9(17)8-2-3-10-11(6-8)19-5-4-18-10/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 292.32 g/mol, XLogP of 0.96, 4 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-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 3152695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).