1-(1,3-benzodioxol-5-yl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one

C16H9F5O3S — CID 3682586

IUPAC1-(1,3-benzodioxol-5-yl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one
SMILESO=C(CCSc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H9F5O3S/c17-11-12(18)14(20)16(15(21)13(11)19)25-4-3-8(22)7-1-2-9-10(5-7)24-6-23-9/h1-2,5H,3-4,6H2
InChIKeyNRCBAXZLIFQQQF-UHFFFAOYSA-N
MW376.30 g/mol
LogP4.48
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one

1-(1,3-benzodioxol-5-yl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one (PubChem CID 3682586) has the molecular formula C16H9F5O3S and a molecular weight of 376.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one
PubChem CID3682586
Molecular FormulaC16H9F5O3S
Molecular Weight376.30 g/mol
Exact Mass376.02
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one
SMILESO=C(CCSc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H9F5O3S/c17-11-12(18)14(20)16(15(21)13(11)19)25-4-3-8(22)7-1-2-9-10(5-7)24-6-23-9/h1-2,5H,3-4,6H2
InChIKeyNRCBAXZLIFQQQF-UHFFFAOYSA-N
XLogP4.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide
CID 82083843
1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one
CID 5298907
1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one
CID 94262548
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507555
N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 8624241
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one
CID 5111491
1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane
CID 144689380
1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione
CID 43321491
3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one
CID 4251208

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one (CID 3682586) is 1-(1,3-benzodioxol-5-yl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one is O=C(CCSc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one?
The InChIKey is NRCBAXZLIFQQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F5O3S/c17-11-12(18)14(20)16(15(21)13(11)19)25-4-3-8(22)7-1-2-9-10(5-7)24-6-23-9/h1-2,5H,3-4,6H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one?
1-(1,3-benzodioxol-5-yl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one has a molecular weight of 376.30 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 3682586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).