1-(3,4-dihydro-1,2-benzodioxin-7-yl)-2-(1,3-thiazol-3-ium-3-yl)ethanone

C13H12NO3S+ — CID 21078987

IUPAC1-(3,4-dihydro-1,2-benzodioxin-7-yl)-2-(1,3-thiazol-3-ium-3-yl)ethanone
SMILESO=C(C[n+]1ccsc1)c1ccc2c(c1)OOCC2
InChIInChI=1S/C13H12NO3S/c15-12(8-14-4-6-18-9-14)11-2-1-10-3-5-16-17-13(10)7-11/h1-2,4,6-7,9H,3,5,8H2/q+1
InChIKeyRHCVDMNIVWRGJD-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.78
Rot. Bonds3

About 1-(3,4-dihydro-1,2-benzodioxin-7-yl)-2-(1,3-thiazol-3-ium-3-yl)ethanone

1-(3,4-dihydro-1,2-benzodioxin-7-yl)-2-(1,3-thiazol-3-ium-3-yl)ethanone (PubChem CID 21078987) has the molecular formula C13H12NO3S+ and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(3,4-dihydro-1,2-benzodioxin-7-yl)-2-(1,3-thiazol-3-ium-3-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1,2-benzodioxin-7-yl)-2-(1,3-thiazol-3-ium-3-yl)ethanone
PubChem CID21078987
Molecular FormulaC13H12NO3S+
Molecular Weight262.31 g/mol
Exact Mass262.05
IUPAC Name1-(3,4-dihydro-1,2-benzodioxin-7-yl)-2-(1,3-thiazol-3-ium-3-yl)ethanone
SMILESO=C(C[n+]1ccsc1)c1ccc2c(c1)OOCC2
InChIInChI=1S/C13H12NO3S/c15-12(8-14-4-6-18-9-14)11-2-1-10-3-5-16-17-13(10)7-11/h1-2,4,6-7,9H,3,5,8H2/q+1
InChIKeyRHCVDMNIVWRGJD-UHFFFAOYSA-N
XLogP1.78
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1,2-benzodioxin-7-yl)-2-(1,3-thiazol-3-ium-3-yl)ethanone?
The IUPAC name of 1-(3,4-dihydro-1,2-benzodioxin-7-yl)-2-(1,3-thiazol-3-ium-3-yl)ethanone (CID 21078987) is 1-(3,4-dihydro-1,2-benzodioxin-7-yl)-2-(1,3-thiazol-3-ium-3-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1,2-benzodioxin-7-yl)-2-(1,3-thiazol-3-ium-3-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-1,2-benzodioxin-7-yl)-2-(1,3-thiazol-3-ium-3-yl)ethanone is O=C(C[n+]1ccsc1)c1ccc2c(c1)OOCC2.
What is the InChIKey of 1-(3,4-dihydro-1,2-benzodioxin-7-yl)-2-(1,3-thiazol-3-ium-3-yl)ethanone?
The InChIKey is RHCVDMNIVWRGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12NO3S/c15-12(8-14-4-6-18-9-14)11-2-1-10-3-5-16-17-13(10)7-11/h1-2,4,6-7,9H,3,5,8H2/q+1.
What are the key properties of 1-(3,4-dihydro-1,2-benzodioxin-7-yl)-2-(1,3-thiazol-3-ium-3-yl)ethanone?
1-(3,4-dihydro-1,2-benzodioxin-7-yl)-2-(1,3-thiazol-3-ium-3-yl)ethanone has a molecular weight of 262.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1,2-benzodioxin-7-yl)-2-(1,3-thiazol-3-ium-3-yl)ethanone is sourced from PubChem (CID 21078987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).