2-(1,1-dioxothiolan-2-yl)-1,3-dioxolane-4-carboxylic acid

C8H12O6S — CID 115094521

IUPAC2-(1,1-dioxothiolan-2-yl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(C2CCCS2(=O)=O)O1
InChIInChI=1S/C8H12O6S/c9-7(10)5-4-13-8(14-5)6-2-1-3-15(6,11)12/h5-6,8H,1-4H2,(H,9,10)
InChIKeyDJTBFTCESKKZTJ-UHFFFAOYSA-N
MW236.24 g/mol
LogP-0.61
Rot. Bonds2

About 2-(1,1-dioxothiolan-2-yl)-1,3-dioxolane-4-carboxylic acid

2-(1,1-dioxothiolan-2-yl)-1,3-dioxolane-4-carboxylic acid (PubChem CID 115094521) has the molecular formula C8H12O6S and a molecular weight of 236.24 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-2-yl)-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-2-yl)-1,3-dioxolane-4-carboxylic acid
PubChem CID115094521
Molecular FormulaC8H12O6S
Molecular Weight236.24 g/mol
Exact Mass236.04
IUPAC Name2-(1,1-dioxothiolan-2-yl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(C2CCCS2(=O)=O)O1
InChIInChI=1S/C8H12O6S/c9-7(10)5-4-13-8(14-5)6-2-1-3-15(6,11)12/h5-6,8H,1-4H2,(H,9,10)
InChIKeyDJTBFTCESKKZTJ-UHFFFAOYSA-N
XLogP-0.61
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-Dioxothiolan-3-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094419
2-(Thiolan-3-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094420
2-(1,1-Dioxothian-4-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094439
2-[(1,1-Dioxothiolan-3-yl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094460
2-(Thiolan-3-ylmethyl)-1,3-dioxolane-4-carboxylic acid
CID 115094461
2-[(1,1-Dioxothian-4-yl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094481
2-(1,1-Dioxothian-3-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094501
2-(Thiolan-2-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094522
2-(1,1-Dioxothian-2-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094542
2-[(1,1-Dioxothiolan-2-yl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094563
2-(Thiolan-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid
CID 115094564
2-[(1,1-Dioxothian-2-yl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094584

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-2-yl)-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2-(1,1-dioxothiolan-2-yl)-1,3-dioxolane-4-carboxylic acid (CID 115094521) is 2-(1,1-dioxothiolan-2-yl)-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-2-yl)-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-2-yl)-1,3-dioxolane-4-carboxylic acid is O=C(O)C1COC(C2CCCS2(=O)=O)O1.
What is the InChIKey of 2-(1,1-dioxothiolan-2-yl)-1,3-dioxolane-4-carboxylic acid?
The InChIKey is DJTBFTCESKKZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6S/c9-7(10)5-4-13-8(14-5)6-2-1-3-15(6,11)12/h5-6,8H,1-4H2,(H,9,10).
What are the key properties of 2-(1,1-dioxothiolan-2-yl)-1,3-dioxolane-4-carboxylic acid?
2-(1,1-dioxothiolan-2-yl)-1,3-dioxolane-4-carboxylic acid has a molecular weight of 236.24 g/mol, XLogP of -0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-2-yl)-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 115094521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).