3-(2-hydroxyethoxy)-1,1-dioxothiane-3-carboxylic acid

C8H14O6S — CID 103377644

IUPAC3-(2-hydroxyethoxy)-1,1-dioxothiane-3-carboxylic acid
SMILESO=C(O)C1(OCCO)CCCS(=O)(=O)C1
InChIInChI=1S/C8H14O6S/c9-3-4-14-8(7(10)11)2-1-5-15(12,13)6-8/h9H,1-6H2,(H,10,11)
InChIKeyCFRJNXIYESMANQ-UHFFFAOYSA-N
MW238.26 g/mol
LogP-0.97
Rot. Bonds4

About 3-(2-hydroxyethoxy)-1,1-dioxothiane-3-carboxylic acid

3-(2-hydroxyethoxy)-1,1-dioxothiane-3-carboxylic acid (PubChem CID 103377644) has the molecular formula C8H14O6S and a molecular weight of 238.26 g/mol. Its IUPAC name is 3-(2-hydroxyethoxy)-1,1-dioxothiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-hydroxyethoxy)-1,1-dioxothiane-3-carboxylic acid
PubChem CID103377644
Molecular FormulaC8H14O6S
Molecular Weight238.26 g/mol
Exact Mass238.05
IUPAC Name3-(2-hydroxyethoxy)-1,1-dioxothiane-3-carboxylic acid
SMILESO=C(O)C1(OCCO)CCCS(=O)(=O)C1
InChIInChI=1S/C8H14O6S/c9-3-4-14-8(7(10)11)2-1-5-15(12,13)6-8/h9H,1-6H2,(H,10,11)
InChIKeyCFRJNXIYESMANQ-UHFFFAOYSA-N
XLogP-0.97
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-hydroxyethoxy)cyclooctane-1-carboxylic acid
CID 83226715
1-(3-methoxypropoxy)cyclopentane-1-carboxylic acid
CID 114987778
2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxyethanol
CID 103376900
1-(3-methylbutoxy)cycloheptane-1-carboxylic acid
CID 114988579
3-ethyl-1,1-dioxothiane-3-carboxylic acid
CID 84779128
4-(2-hydroxyethoxy)-2,2-dimethyloxane-4-carboxylic acid
CID 103377682
1-(2-propan-2-yloxyethoxy)cycloheptane-1-carboxylic acid
CID 114994306
1-(2-hydroxyethoxy)-3,5-dimethylcyclohexane-1-carboxylic acid
CID 83226491
1-(2-butoxyethoxy)cyclopentane-1-carboxylic acid
CID 114990948
1-(cyclopropylmethoxy)cycloheptane-1-carboxylic acid
CID 82238446
1-(2-hydroxyethoxy)-3,3,5-trimethylcyclohexane-1-carboxylic acid
CID 83224896
3-(3-hydroxy-1,1-dioxothian-3-yl)propanoic acid
CID 66322761

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethoxy)-1,1-dioxothiane-3-carboxylic acid?
The IUPAC name of 3-(2-hydroxyethoxy)-1,1-dioxothiane-3-carboxylic acid (CID 103377644) is 3-(2-hydroxyethoxy)-1,1-dioxothiane-3-carboxylic acid.
What is the SMILES notation for 3-(2-hydroxyethoxy)-1,1-dioxothiane-3-carboxylic acid?
The canonical SMILES for 3-(2-hydroxyethoxy)-1,1-dioxothiane-3-carboxylic acid is O=C(O)C1(OCCO)CCCS(=O)(=O)C1.
What is the InChIKey of 3-(2-hydroxyethoxy)-1,1-dioxothiane-3-carboxylic acid?
The InChIKey is CFRJNXIYESMANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6S/c9-3-4-14-8(7(10)11)2-1-5-15(12,13)6-8/h9H,1-6H2,(H,10,11).
What are the key properties of 3-(2-hydroxyethoxy)-1,1-dioxothiane-3-carboxylic acid?
3-(2-hydroxyethoxy)-1,1-dioxothiane-3-carboxylic acid has a molecular weight of 238.26 g/mol, XLogP of -0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethoxy)-1,1-dioxothiane-3-carboxylic acid is sourced from PubChem (CID 103377644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).