methyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate

C9H16O5S — CID 63166216

IUPACmethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate
SMILESCCC(C(=O)OC)C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C9H16O5S/c1-3-7(8(10)14-2)9(11)4-5-15(12,13)6-9/h7,11H,3-6H2,1-2H3
InChIKeyUOOYSIRGROEAEO-UHFFFAOYSA-N
MW236.29 g/mol
LogP-0.26
Rot. Bonds3

About methyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate

methyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate (PubChem CID 63166216) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is methyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate
PubChem CID63166216
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Namemethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate
SMILESCCC(C(=O)OC)C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C9H16O5S/c1-3-7(8(10)14-2)9(11)4-5-15(12,13)6-9/h7,11H,3-6H2,1-2H3
InChIKeyUOOYSIRGROEAEO-UHFFFAOYSA-N
XLogP-0.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Diethyl (1,1-dioxidotetrahydrothien-3-yl)malonate
CID 290012
Ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate
CID 3113638
Ethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate
CID 79367482
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid
CID 103973450
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid
CID 103973476
2-(3-Hydroxy-1,1-dioxidotetrahydrothiophen-3-yl)acetic acid
CID 63166174
tert-Butyl 2-(3-Hydroxy-1,1-dioxidotetrahydrothiophen-3-yl)acetate
CID 115046716
Methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate
CID 123164565
3,3-Dimethyl-2-(1,1,3-trihydroxythiolan-3-yl)butanoic acid
CID 156266647
3-Ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid
CID 174704232
2-[(3R)-3-hydroxy-1,1-dioxothiolan-3-yl]acetic acid
CID 175722723
1-O-ethyl 3-O-methyl (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate
CID 1828236

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate?
The IUPAC name of methyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate (CID 63166216) is methyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate.
What is the SMILES notation for methyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate?
The canonical SMILES for methyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate is CCC(C(=O)OC)C1(O)CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate?
The InChIKey is UOOYSIRGROEAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-3-7(8(10)14-2)9(11)4-5-15(12,13)6-9/h7,11H,3-6H2,1-2H3.
What are the key properties of methyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate?
methyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate has a molecular weight of 236.29 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)butanoate is sourced from PubChem (CID 63166216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).