1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-yl]ethanone

C14H12O4S — CID 113437432

IUPAC1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-yl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C14H12O4S/c1-9(15)11-4-5-14(18-11)19-10-2-3-12-13(8-10)17-7-6-16-12/h2-5,8H,6-7H2,1H3
InChIKeyWJQBHGOISGZEEG-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.40
Rot. Bonds3

About 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-yl]ethanone

1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-yl]ethanone (PubChem CID 113437432) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-yl]ethanone
PubChem CID113437432
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-yl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C14H12O4S/c1-9(15)11-4-5-14(18-11)19-10-2-3-12-13(8-10)17-7-6-16-12/h2-5,8H,6-7H2,1H3
InChIKeyWJQBHGOISGZEEG-UHFFFAOYSA-N
XLogP3.40
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-carbaldehyde
CID 113318466
S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate
CID 117034091
1-[4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanone
CID 82954033
methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate
CID 7457846
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]ethanone
CID 9111991
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine
CID 115480334
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid
CID 107555286
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide
CID 115478319
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid
CID 115478234
5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
CID 115478707
acetic acid;2,3-dihydro-1,4-benzodioxin-6-ol
CID 71404632

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-yl]ethanone?
The IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-yl]ethanone (CID 113437432) is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-yl]ethanone?
The canonical SMILES for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-yl]ethanone is CC(=O)c1ccc(Sc2ccc3c(c2)OCCO3)o1.
What is the InChIKey of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-yl]ethanone?
The InChIKey is WJQBHGOISGZEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c1-9(15)11-4-5-14(18-11)19-10-2-3-12-13(8-10)17-7-6-16-12/h2-5,8H,6-7H2,1H3.
What are the key properties of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-yl]ethanone?
1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-yl]ethanone has a molecular weight of 276.31 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-yl]ethanone is sourced from PubChem (CID 113437432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).