methyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)acetate

C7H12O5S — CID 84675963

IUPACmethyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)acetate
SMILESCOC(=O)CC1CS(=O)(=O)CC1O
InChIInChI=1S/C7H12O5S/c1-12-7(9)2-5-3-13(10,11)4-6(5)8/h5-6,8H,2-4H2,1H3
InChIKeyVMUMXADSGBAHFX-UHFFFAOYSA-N
MW208.23 g/mol
LogP-1.04
Rot. Bonds2

About methyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)acetate

methyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)acetate (PubChem CID 84675963) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is methyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)acetate
PubChem CID84675963
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Namemethyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)acetate
SMILESCOC(=O)CC1CS(=O)(=O)CC1O
InChIInChI=1S/C7H12O5S/c1-12-7(9)2-5-3-13(10,11)4-6(5)8/h5-6,8H,2-4H2,1H3
InChIKeyVMUMXADSGBAHFX-UHFFFAOYSA-N
XLogP-1.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Hydroxy-5-(methylsulfonyl)valeric acid
CID 203868
3-Methyl-1,1-dioxothiolane-2-carboxylic acid
CID 68148393
2-[(3S,4R)-5,5-dibromo-4-hydroxy-1,1-dioxothiolan-3-yl]acetic acid
CID 43827535
2-(1,1-Dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid
CID 54957712
3-[2-(3-Methylbutoxy)ethyl]-1,1-dioxothiolane-3-carboxylic acid
CID 55107111
2-(1,1-Dioxothiolan-3-yl)-4-methoxybutanoic acid
CID 61129123
Ethyl 2-(1,1-dioxothiolan-3-yl)-2-hydroxyacetate
CID 66287956
2-(1,1-Dioxo-1lambda6-thiolan-3-yl)-2-hydroxyacetic acid
CID 66288593
Methyl 2-(1,1-dioxo-1lambda6-thiolan-3-yl)-2-hydroxyacetate
CID 66289630
3-(2-Methoxyethyl)-1,1-dioxothiolane-3-carboxylic acid
CID 78991850
1,1-Dioxo-3-(2-propan-2-yloxyethyl)thiolane-3-carboxylic acid
CID 78991862
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)acetic acid
CID 79418206

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)acetate?
The IUPAC name of methyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)acetate (CID 84675963) is methyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)acetate.
What is the SMILES notation for methyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)acetate?
The canonical SMILES for methyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)acetate is COC(=O)CC1CS(=O)(=O)CC1O.
What is the InChIKey of methyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)acetate?
The InChIKey is VMUMXADSGBAHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c1-12-7(9)2-5-3-13(10,11)4-6(5)8/h5-6,8H,2-4H2,1H3.
What are the key properties of methyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)acetate?
methyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)acetate has a molecular weight of 208.23 g/mol, XLogP of -1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)acetate is sourced from PubChem (CID 84675963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).