7-butanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one

C11H16O3S2 — CID 13148504

IUPAC7-butanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one
SMILESCCCC(=O)C1COC(=O)C2(C1)SCCS2
InChIInChI=1S/C11H16O3S2/c1-2-3-9(12)8-6-11(10(13)14-7-8)15-4-5-16-11/h8H,2-7H2,1H3
InChIKeyLOXJLASPVVLKSZ-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.10
Rot. Bonds3

About 7-butanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one

7-butanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one (PubChem CID 13148504) has the molecular formula C11H16O3S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 7-butanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one.

Molecular Properties

Compound Name7-butanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one
PubChem CID13148504
Molecular FormulaC11H16O3S2
Molecular Weight260.38 g/mol
Exact Mass260.05
IUPAC Name7-butanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one
SMILESCCCC(=O)C1COC(=O)C2(C1)SCCS2
InChIInChI=1S/C11H16O3S2/c1-2-3-9(12)8-6-11(10(13)14-7-8)15-4-5-16-11/h8H,2-7H2,1H3
InChIKeyLOXJLASPVVLKSZ-UHFFFAOYSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-[2-(ethylthio)propyl]-4,6-dioxocyclohexanecarboxylate
CID 2834786
Tetrahydro-3-(2-(2-methyl-1,3-dithiolan-2-yl)ethyl)-2H-pyran-2-one
CID 11311178
Methyl bis(ethylsulfanyl)(3-oxocyclohexyl)acetate
CID 13184709
Methyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate
CID 135043347
Ethyl 3-oxo-1-thiaspiro[4.5]decane-2-carboxylate
CID 71254816
Ethyl 3-cyclohexyl-2-methyl-3-oxo-2-(thiolan-1-ium-1-yl)propanoate
CID 145854193
trans-ethyl (1S,2S)-2-[(2R)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate
CID 788405
trans-ethyl (1R,2R)-2-[(2S)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate
CID 1240323
trans-ethyl (1R,2R)-2-[(2R)-2-ethylsulfanylpropyl]-4,6-dioxocyclohexane-1-carboxylate
CID 6543147
[2,2-Bis(methylsulfanyl)-1-(2-oxocyclohexyl)ethyl] acetate
CID 10978739
Ethyl 2-(2-ethylhexyl)-1,3-dithiane-2-carboxylate
CID 11130529
5-Acetyl-5-pentyl-1,4-oxathian-2-one
CID 12288571

Frequently Asked Questions

What is the IUPAC name of 7-butanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one?
The IUPAC name of 7-butanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one (CID 13148504) is 7-butanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one.
What is the SMILES notation for 7-butanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one?
The canonical SMILES for 7-butanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one is CCCC(=O)C1COC(=O)C2(C1)SCCS2.
What is the InChIKey of 7-butanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one?
The InChIKey is LOXJLASPVVLKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S2/c1-2-3-9(12)8-6-11(10(13)14-7-8)15-4-5-16-11/h8H,2-7H2,1H3.
What are the key properties of 7-butanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one?
7-butanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one has a molecular weight of 260.38 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butanoyl-9-oxa-1,4-dithiaspiro[4.5]decan-10-one is sourced from PubChem (CID 13148504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).