1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone

C14H12O3S — CID 61056888

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)c1cccc2c1OCCO2
InChIInChI=1S/C14H12O3S/c15-12(9-10-3-2-8-18-10)11-4-1-5-13-14(11)17-7-6-16-13/h1-5,8H,6-7,9H2
InChIKeyFILCIZHOSGWCKB-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.94
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone (PubChem CID 61056888) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone
PubChem CID61056888
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)c1cccc2c1OCCO2
InChIInChI=1S/C14H12O3S/c15-12(9-10-3-2-8-18-10)11-4-1-5-13-14(11)17-7-6-16-13/h1-5,8H,6-7,9H2
InChIKeyFILCIZHOSGWCKB-UHFFFAOYSA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 105088823
2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 61078419
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 105120682
2-(3,5-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 105412185
2-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 105135675
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione
CID 90363736
1-benzothiophen-7-yl(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 105122147
2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 105128880
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90363738
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one
CID 105113038
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(thiophen-2-ylmethyl)methanamine
CID 43583687

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone (CID 61056888) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone is O=C(Cc1cccs1)c1cccc2c1OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone?
The InChIKey is FILCIZHOSGWCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c15-12(9-10-3-2-8-18-10)11-4-1-5-13-14(11)17-7-6-16-13/h1-5,8H,6-7,9H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone has a molecular weight of 260.31 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone is sourced from PubChem (CID 61056888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).