methyl 3-hydroxy-1,1-dioxothiane-4-carboxylate

C7H12O5S — CID 84780151

IUPACmethyl 3-hydroxy-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1CCS(=O)(=O)CC1O
InChIInChI=1S/C7H12O5S/c1-12-7(9)5-2-3-13(10,11)4-6(5)8/h5-6,8H,2-4H2,1H3
InChIKeyDQSOGXBESYTMLK-UHFFFAOYSA-N
MW208.23 g/mol
LogP-1.04
Rot. Bonds1

About methyl 3-hydroxy-1,1-dioxothiane-4-carboxylate

methyl 3-hydroxy-1,1-dioxothiane-4-carboxylate (PubChem CID 84780151) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is methyl 3-hydroxy-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-1,1-dioxothiane-4-carboxylate
PubChem CID84780151
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Namemethyl 3-hydroxy-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1CCS(=O)(=O)CC1O
InChIInChI=1S/C7H12O5S/c1-12-7(9)5-2-3-13(10,11)4-6(5)8/h5-6,8H,2-4H2,1H3
InChIKeyDQSOGXBESYTMLK-UHFFFAOYSA-N
XLogP-1.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
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

2-(4,4-Dioxo-1,4lambda6-oxathian-2-yl)acetic acid
CID 117273724
Methyl 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate
CID 84814815
Methyl 3-(1,1-dioxothian-4-yl)-2-fluoro-3-hydroxypropanoate
CID 105510381
2-(Ethylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid
CID 22054037
2-(Oxan-4-yloxymethyl)-3-propylsulfonylpropanoic acid
CID 22054042
Methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate
CID 118175841
Methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate
CID 123164565
4-(Hydroxymethyl)-1,1-dioxo-1lambda6-thiane-4-carboxylic acid
CID 164053316
2-Methyl-4,4-dioxo-1,4-oxathiane-3-carboxylic acid
CID 12368328
Ethyl 2-(4-hydroxy-1,1-dioxo-1lambda6-thian-4-yl)acetate
CID 62393802
4-Hydroxy-1,1-dioxothiolane-3-carboxylic acid
CID 65416828
2-(3-Methoxy-1,1-dioxothian-4-yl)acetic acid
CID 82392202

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-1,1-dioxothiane-4-carboxylate?
The IUPAC name of methyl 3-hydroxy-1,1-dioxothiane-4-carboxylate (CID 84780151) is methyl 3-hydroxy-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for methyl 3-hydroxy-1,1-dioxothiane-4-carboxylate is COC(=O)C1CCS(=O)(=O)CC1O.
What is the InChIKey of methyl 3-hydroxy-1,1-dioxothiane-4-carboxylate?
The InChIKey is DQSOGXBESYTMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c1-12-7(9)5-2-3-13(10,11)4-6(5)8/h5-6,8H,2-4H2,1H3.
What are the key properties of methyl 3-hydroxy-1,1-dioxothiane-4-carboxylate?
methyl 3-hydroxy-1,1-dioxothiane-4-carboxylate has a molecular weight of 208.23 g/mol, XLogP of -1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 84780151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).