2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolane-4-carboxylic acid

C10H16O6S — CID 115094481

IUPAC2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(CC2CCS(=O)(=O)CC2)O1
InChIInChI=1S/C10H16O6S/c11-10(12)8-6-15-9(16-8)5-7-1-3-17(13,14)4-2-7/h7-9H,1-6H2,(H,11,12)
InChIKeySPMKTRDGGDUHKV-UHFFFAOYSA-N
MW264.30 g/mol
LogP0.03
Rot. Bonds3

About 2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolane-4-carboxylic acid

2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolane-4-carboxylic acid (PubChem CID 115094481) has the molecular formula C10H16O6S and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolane-4-carboxylic acid
PubChem CID115094481
Molecular FormulaC10H16O6S
Molecular Weight264.30 g/mol
Exact Mass264.07
IUPAC Name2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(CC2CCS(=O)(=O)CC2)O1
InChIInChI=1S/C10H16O6S/c11-10(12)8-6-15-9(16-8)5-7-1-3-17(13,14)4-2-7/h7-9H,1-6H2,(H,11,12)
InChIKeySPMKTRDGGDUHKV-UHFFFAOYSA-N
XLogP0.03
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 50.03
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-(1,1-Dioxothian-4-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094439
2-(Thian-4-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094440
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-(Thian-4-ylmethyl)-1,3-dioxolane-4-carboxylic acid
CID 115094482
2-(1,1-Dioxothian-3-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094501
2-(Thian-3-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094502
2-(1,1-Dioxothiolan-2-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094521
2-(1,1-Dioxothian-2-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094542
2-[(1,1-Dioxothian-2-yl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094584
2-[(1,1-Dioxothian-3-yl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094605

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolane-4-carboxylic acid (CID 115094481) is 2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolane-4-carboxylic acid is O=C(O)C1COC(CC2CCS(=O)(=O)CC2)O1.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolane-4-carboxylic acid?
The InChIKey is SPMKTRDGGDUHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6S/c11-10(12)8-6-15-9(16-8)5-7-1-3-17(13,14)4-2-7/h7-9H,1-6H2,(H,11,12).
What are the key properties of 2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolane-4-carboxylic acid?
2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolane-4-carboxylic acid has a molecular weight of 264.30 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 115094481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).