1-[(1R,3R)-2-ethyl-1,3-dioxo-1,3-dithian-2-yl]butan-1-one

C10H18O3S2 — CID 135055256

IUPAC1-[(1R,3R)-2-ethyl-1,3-dioxo-1,3-dithian-2-yl]butan-1-one
SMILESCCCC(=O)C1(CC)[S@](=O)CCC[S@]1=O
InChIInChI=1S/C10H18O3S2/c1-3-6-9(11)10(4-2)14(12)7-5-8-15(10)13/h3-8H2,1-2H3/t14-,15-/m1/s1
InChIKeyIWYFQZDTBQIHQM-HUUCEWRRSA-N
MW250.38 g/mol
LogP1.36
Rot. Bonds4

About 1-[(1R,3R)-2-ethyl-1,3-dioxo-1,3-dithian-2-yl]butan-1-one

1-[(1R,3R)-2-ethyl-1,3-dioxo-1,3-dithian-2-yl]butan-1-one (PubChem CID 135055256) has the molecular formula C10H18O3S2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-[(1R,3R)-2-ethyl-1,3-dioxo-1,3-dithian-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[(1R,3R)-2-ethyl-1,3-dioxo-1,3-dithian-2-yl]butan-1-one
PubChem CID135055256
Molecular FormulaC10H18O3S2
Molecular Weight250.38 g/mol
Exact Mass250.07
IUPAC Name1-[(1R,3R)-2-ethyl-1,3-dioxo-1,3-dithian-2-yl]butan-1-one
SMILESCCCC(=O)C1(CC)[S@](=O)CCC[S@]1=O
InChIInChI=1S/C10H18O3S2/c1-3-6-9(11)10(4-2)14(12)7-5-8-15(10)13/h3-8H2,1-2H3/t14-,15-/m1/s1
InChIKeyIWYFQZDTBQIHQM-HUUCEWRRSA-N
XLogP1.36
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,3R)-2-ethyl-1,3-dioxo-1,3-dithian-2-yl]butan-1-one with MolForge

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Related Compounds

1-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 14710453
1-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 14943541
1-[1-(aminomethyl)cyclobutyl]butan-1-one
CID 116600255
1-(1-methoxycyclohexyl)butan-1-one
CID 83225702
(2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 10913566
1-(1-piperidin-1-ylcyclopentyl)butan-1-one
CID 79059234
1-[(1R,2R)-1-oxo-2-propyl-1,3-dithiolan-2-yl]ethanone
CID 11117232
1-cycloheptylbutan-1-one
CID 54353743
1-(1-hydroxy-4-phenylpiperidin-4-yl)butan-1-one
CID 91605385
1-[(1S,2R)-2-aminocyclopentyl]butan-1-one
CID 178190862
acetic acid;butanoic acid;cyclohexane
CID 69297326
magnesium;butanoic acid;cyclohexane;hydride
CID 174620918

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-2-ethyl-1,3-dioxo-1,3-dithian-2-yl]butan-1-one?
The IUPAC name of 1-[(1R,3R)-2-ethyl-1,3-dioxo-1,3-dithian-2-yl]butan-1-one (CID 135055256) is 1-[(1R,3R)-2-ethyl-1,3-dioxo-1,3-dithian-2-yl]butan-1-one.
What is the SMILES notation for 1-[(1R,3R)-2-ethyl-1,3-dioxo-1,3-dithian-2-yl]butan-1-one?
The canonical SMILES for 1-[(1R,3R)-2-ethyl-1,3-dioxo-1,3-dithian-2-yl]butan-1-one is CCCC(=O)C1(CC)[S@](=O)CCC[S@]1=O.
What is the InChIKey of 1-[(1R,3R)-2-ethyl-1,3-dioxo-1,3-dithian-2-yl]butan-1-one?
The InChIKey is IWYFQZDTBQIHQM-HUUCEWRRSA-N. The full InChI is InChI=1S/C10H18O3S2/c1-3-6-9(11)10(4-2)14(12)7-5-8-15(10)13/h3-8H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 1-[(1R,3R)-2-ethyl-1,3-dioxo-1,3-dithian-2-yl]butan-1-one?
1-[(1R,3R)-2-ethyl-1,3-dioxo-1,3-dithian-2-yl]butan-1-one has a molecular weight of 250.38 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-2-ethyl-1,3-dioxo-1,3-dithian-2-yl]butan-1-one is sourced from PubChem (CID 135055256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).