2-[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic acid

C10H16O6S — CID 117168468

IUPAC2-[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)CC1COC(C2CCS(=O)(=O)CC2)O1
InChIInChI=1S/C10H16O6S/c11-9(12)5-8-6-15-10(16-8)7-1-3-17(13,14)4-2-7/h7-8,10H,1-6H2,(H,11,12)
InChIKeyKCFMLWCKBDZQNF-UHFFFAOYSA-N
MW264.30 g/mol
LogP0.03
Rot. Bonds3

About 2-[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic acid

2-[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic acid (PubChem CID 117168468) has the molecular formula C10H16O6S and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic acid
PubChem CID117168468
Molecular FormulaC10H16O6S
Molecular Weight264.30 g/mol
Exact Mass264.07
IUPAC Name2-[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)CC1COC(C2CCS(=O)(=O)CC2)O1
InChIInChI=1S/C10H16O6S/c11-9(12)5-8-6-15-10(16-8)7-1-3-17(13,14)4-2-7/h7-8,10H,1-6H2,(H,11,12)
InChIKeyKCFMLWCKBDZQNF-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-Dioxothian-4-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094439
2-[(1,1-Dioxothian-4-yl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094481
2-[(1,1-Dioxothian-3-yl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094605
2-[2-(1,1-Dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168370
Methyl 2-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetate
CID 117168371
2-[2-(1,1-Dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168372
Methyl 2-[2-(1,1-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate
CID 117168373
2-[2-(1,1-Dioxothian-4-yl)-1,3-dioxolan-4-yl]ethanol
CID 117168441
Methyl 2-[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetate
CID 117168469
2-[2-(1,1-Dioxothian-4-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168470
Methyl 2-[2-(1,1-dioxothian-4-yl)-2-methyl-1,3-dioxolan-4-yl]acetate
CID 117168471
2-[2-(Thian-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168472

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic acid (CID 117168468) is 2-[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic acid is O=C(O)CC1COC(C2CCS(=O)(=O)CC2)O1.
What is the InChIKey of 2-[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is KCFMLWCKBDZQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6S/c11-9(12)5-8-6-15-10(16-8)7-1-3-17(13,14)4-2-7/h7-8,10H,1-6H2,(H,11,12).
What are the key properties of 2-[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic acid?
2-[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic 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-[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 117168468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).