2-(1,1-dioxothiolan-3-yl)-5-(oxolan-2-yl)pentanoic acid

C13H22O5S — CID 65162424

IUPAC2-(1,1-dioxothiolan-3-yl)-5-(oxolan-2-yl)pentanoic acid
SMILESO=C(O)C(CCCC1CCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22O5S/c14-13(15)12(10-6-8-19(16,17)9-10)5-1-3-11-4-2-7-18-11/h10-12H,1-9H2,(H,14,15)
InChIKeyKNNBKYJXLRBGKM-UHFFFAOYSA-N
MW290.38 g/mol
LogP1.47
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-5-(oxolan-2-yl)pentanoic acid

2-(1,1-dioxothiolan-3-yl)-5-(oxolan-2-yl)pentanoic acid (PubChem CID 65162424) has the molecular formula C13H22O5S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5-(oxolan-2-yl)pentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5-(oxolan-2-yl)pentanoic acid
PubChem CID65162424
Molecular FormulaC13H22O5S
Molecular Weight290.38 g/mol
Exact Mass290.12
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5-(oxolan-2-yl)pentanoic acid
SMILESO=C(O)C(CCCC1CCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22O5S/c14-13(15)12(10-6-8-19(16,17)9-10)5-1-3-11-4-2-7-18-11/h10-12H,1-9H2,(H,14,15)
InChIKeyKNNBKYJXLRBGKM-UHFFFAOYSA-N
XLogP1.47
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1-Dioxothiolan-3-yl) 2-(3-methylcyclohexyl)acetate
CID 71865491
7-[3-(4-Pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 20444038
7-[3-(2-Cyclohexylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 20444053
7-[3-(Heptylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 20444060
7-[3-(Cyclopropylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 20444071
7-[3-(4-Cyclohexylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 20444092
7-[3-(2-Pentylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 20444099
7-[(1R,2R,3S,4S)-3-(2-pentylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 22827962
7-[(1R,2R,3S,4S)-3-(heptylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 53813660
7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 54070264
7-[(1R,2R,3S,4S)-3-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 54138500
7-[(1R,2R,3S,4S)-3-(2-cyclohexylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 54421091

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-(oxolan-2-yl)pentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-(oxolan-2-yl)pentanoic acid (CID 65162424) is 2-(1,1-dioxothiolan-3-yl)-5-(oxolan-2-yl)pentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5-(oxolan-2-yl)pentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5-(oxolan-2-yl)pentanoic acid is O=C(O)C(CCCC1CCCO1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5-(oxolan-2-yl)pentanoic acid?
The InChIKey is KNNBKYJXLRBGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5S/c14-13(15)12(10-6-8-19(16,17)9-10)5-1-3-11-4-2-7-18-11/h10-12H,1-9H2,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5-(oxolan-2-yl)pentanoic acid?
2-(1,1-dioxothiolan-3-yl)-5-(oxolan-2-yl)pentanoic acid has a molecular weight of 290.38 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-5-(oxolan-2-yl)pentanoic acid is sourced from PubChem (CID 65162424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).