methyl 3-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoate

C8H14O5S — CID 105479136

IUPACmethyl 3-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoate
SMILESCOC(=O)CCC1CS(=O)(=O)CC1O
InChIInChI=1S/C8H14O5S/c1-13-8(10)3-2-6-4-14(11,12)5-7(6)9/h6-7,9H,2-5H2,1H3
InChIKeyHDRRTKOLJWPNQR-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.65
Rot. Bonds3

About methyl 3-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoate

methyl 3-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoate (PubChem CID 105479136) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is methyl 3-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoate
PubChem CID105479136
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Namemethyl 3-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoate
SMILESCOC(=O)CCC1CS(=O)(=O)CC1O
InChIInChI=1S/C8H14O5S/c1-13-8(10)3-2-6-4-14(11,12)5-7(6)9/h6-7,9H,2-5H2,1H3
InChIKeyHDRRTKOLJWPNQR-UHFFFAOYSA-N
XLogP-0.65
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 ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3S,4S)-4-(2-methoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 6555935
methyl 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propanoate
CID 60719747
methyl 3-(3-hydroxypiperidin-4-yl)propanoate
CID 105442552
methyl 3-[(1R,2R)-2-butylcyclopropyl]propanoate
CID 13203150
methyl 3-(2-aminocyclopentyl)propanoate
CID 105434759
methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 86585297
methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 11367388
methyl 3-[(2R)-thiiran-2-yl]propanoate
CID 101021793
(3S,4S)-1,1-dioxothiolane-3,4-diol
CID 7059048
methyl 3-[(1S)-cyclopent-2-en-1-yl]propanoate
CID 125474628
methyl 3-cyclohex-3-en-1-ylpropanoate
CID 12772855
methyl 3-[(1S,2R)-2-phenylcyclopentyl]propanoate
CID 101026694

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoate?
The IUPAC name of methyl 3-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoate (CID 105479136) is methyl 3-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoate.
What is the SMILES notation for methyl 3-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoate?
The canonical SMILES for methyl 3-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoate is COC(=O)CCC1CS(=O)(=O)CC1O.
What is the InChIKey of methyl 3-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoate?
The InChIKey is HDRRTKOLJWPNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-13-8(10)3-2-6-4-14(11,12)5-7(6)9/h6-7,9H,2-5H2,1H3.
What are the key properties of methyl 3-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoate?
methyl 3-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoate has a molecular weight of 222.26 g/mol, XLogP of -0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoate is sourced from PubChem (CID 105479136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).