1-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-ylsulfanyl)methyl]phenyl]ethanone

C19H18O3S — CID 69227150

IUPAC1-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-ylsulfanyl)methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(SC2=COC=CO2)C2=CC=CCC2)cc1
InChIInChI=1S/C19H18O3S/c1-14(20)15-7-9-17(10-8-15)19(16-5-3-2-4-6-16)23-18-13-21-11-12-22-18/h2-3,5,7-13,19H,4,6H2,1H3
InChIKeyNDGWONHDSOQDPZ-UHFFFAOYSA-N
MW326.42 g/mol
LogP5.26
Rot. Bonds5

About 1-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-ylsulfanyl)methyl]phenyl]ethanone

1-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-ylsulfanyl)methyl]phenyl]ethanone (PubChem CID 69227150) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-ylsulfanyl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-ylsulfanyl)methyl]phenyl]ethanone
PubChem CID69227150
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Name1-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-ylsulfanyl)methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(SC2=COC=CO2)C2=CC=CCC2)cc1
InChIInChI=1S/C19H18O3S/c1-14(20)15-7-9-17(10-8-15)19(16-5-3-2-4-6-16)23-18-13-21-11-12-22-18/h2-3,5,7-13,19H,4,6H2,1H3
InChIKeyNDGWONHDSOQDPZ-UHFFFAOYSA-N
XLogP5.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.42
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-ylsulfanyl)methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-ylsulfanyl)methyl]phenyl]ethanone (CID 69227150) is 1-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-ylsulfanyl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-ylsulfanyl)methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-ylsulfanyl)methyl]phenyl]ethanone is CC(=O)c1ccc(C(SC2=COC=CO2)C2=CC=CCC2)cc1.
What is the InChIKey of 1-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-ylsulfanyl)methyl]phenyl]ethanone?
The InChIKey is NDGWONHDSOQDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S/c1-14(20)15-7-9-17(10-8-15)19(16-5-3-2-4-6-16)23-18-13-21-11-12-22-18/h2-3,5,7-13,19H,4,6H2,1H3.
What are the key properties of 1-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-ylsulfanyl)methyl]phenyl]ethanone?
1-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-ylsulfanyl)methyl]phenyl]ethanone has a molecular weight of 326.42 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-ylsulfanyl)methyl]phenyl]ethanone is sourced from PubChem (CID 69227150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).