methyl 3-(3-hydroxy-1,1-dioxothiolan-3-yl)propanoate

C8H14O5S — CID 84735376

IUPACmethyl 3-(3-hydroxy-1,1-dioxothiolan-3-yl)propanoate
SMILESCOC(=O)CCC1(O)CCS(=O)(=O)C1
InChIInChI=1S/C8H14O5S/c1-13-7(9)2-3-8(10)4-5-14(11,12)6-8/h10H,2-6H2,1H3
InChIKeyVHEXMZBQMDUTSR-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.51
Rot. Bonds3

About methyl 3-(3-hydroxy-1,1-dioxothiolan-3-yl)propanoate

methyl 3-(3-hydroxy-1,1-dioxothiolan-3-yl)propanoate (PubChem CID 84735376) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-1,1-dioxothiolan-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-1,1-dioxothiolan-3-yl)propanoate
PubChem CID84735376
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Namemethyl 3-(3-hydroxy-1,1-dioxothiolan-3-yl)propanoate
SMILESCOC(=O)CCC1(O)CCS(=O)(=O)C1
InChIInChI=1S/C8H14O5S/c1-13-7(9)2-3-8(10)4-5-14(11,12)6-8/h10H,2-6H2,1H3
InChIKeyVHEXMZBQMDUTSR-UHFFFAOYSA-N
XLogP-0.51
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2S)-1,1,3-trioxo-2-propylthiolan-2-yl]acetate
CID 135015792
methyl 2-[(2R)-1,1,3-trioxo-2-propylthiolan-2-yl]acetate
CID 135055432
3-(1,1-Dioxothiolan-3-yl)-2-fluoro-2-methylpropanoic acid
CID 105481718
2,2'-(1,1-Dioxidotetrahydrothiophene-3,4-diyl)diacetic acid
CID 3786656
2-(1,1-Dioxothiolan-2-yl)butanoic acid
CID 84067490
2-(2-Methyl-1,1-dioxothiolan-2-yl)acetic acid
CID 85822635
Tert-butyl 2-(3-methyl-1,1-dioxothiolan-2-yl)acetate
CID 168954771
2-[(3R,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid
CID 1398079
2-[(3S,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid
CID 1398080
2-[(3S,4S)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid
CID 7408040
4-Butoxy-2-(1,1-dioxothiolan-3-yl)butanoic acid
CID 54955975
2-(1,1-Dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid
CID 54957712

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-1,1-dioxothiolan-3-yl)propanoate?
The IUPAC name of methyl 3-(3-hydroxy-1,1-dioxothiolan-3-yl)propanoate (CID 84735376) is methyl 3-(3-hydroxy-1,1-dioxothiolan-3-yl)propanoate.
What is the SMILES notation for methyl 3-(3-hydroxy-1,1-dioxothiolan-3-yl)propanoate?
The canonical SMILES for methyl 3-(3-hydroxy-1,1-dioxothiolan-3-yl)propanoate is COC(=O)CCC1(O)CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-(3-hydroxy-1,1-dioxothiolan-3-yl)propanoate?
The InChIKey is VHEXMZBQMDUTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-13-7(9)2-3-8(10)4-5-14(11,12)6-8/h10H,2-6H2,1H3.
What are the key properties of methyl 3-(3-hydroxy-1,1-dioxothiolan-3-yl)propanoate?
methyl 3-(3-hydroxy-1,1-dioxothiolan-3-yl)propanoate has a molecular weight of 222.26 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-1,1-dioxothiolan-3-yl)propanoate is sourced from PubChem (CID 84735376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).