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

C14H14N2O3S — CID 5306472

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H14N2O3S/c1-16-5-4-15-14(16)20-9-11(17)10-2-3-12-13(8-10)19-7-6-18-12/h2-5,8H,6-7,9H2,1H3
InChIKeyCXNAGUKJFXNYTN-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.17
Rot. Bonds4

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone (PubChem CID 5306472) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone
PubChem CID5306472
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H14N2O3S/c1-16-5-4-15-14(16)20-9-11(17)10-2-3-12-13(8-10)19-7-6-18-12/h2-5,8H,6-7,9H2,1H3
InChIKeyCXNAGUKJFXNYTN-UHFFFAOYSA-N
XLogP2.17
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone (CID 5306472) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone is Cn1ccnc1SCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The InChIKey is CXNAGUKJFXNYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-16-5-4-15-14(16)20-9-11(17)10-2-3-12-13(8-10)19-7-6-18-12/h2-5,8H,6-7,9H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone has a molecular weight of 290.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 5306472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).