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

C11H18O6S — CID 117168664

IUPAC2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)CC1COC(CC2CCS(=O)(=O)CC2)O1
InChIInChI=1S/C11H18O6S/c12-10(13)6-9-7-16-11(17-9)5-8-1-3-18(14,15)4-2-8/h8-9,11H,1-7H2,(H,12,13)
InChIKeyMUHMYBJFAQPFCE-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.42
Rot. Bonds4

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

2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid (PubChem CID 117168664) has the molecular formula C11H18O6S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid
PubChem CID117168664
Molecular FormulaC11H18O6S
Molecular Weight278.33 g/mol
Exact Mass278.08
IUPAC Name2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)CC1COC(CC2CCS(=O)(=O)CC2)O1
InChIInChI=1S/C11H18O6S/c12-10(13)6-9-7-16-11(17-9)5-8-1-3-18(14,15)4-2-8/h8-9,11H,1-7H2,(H,12,13)
InChIKeyMUHMYBJFAQPFCE-UHFFFAOYSA-N
XLogP0.42
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid with MolForge

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Related Compounds

[(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-ethoxy-1-oxobutan-2-yl)-1,3-dioxan-5-yl] sulfate
CID 140763232
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)-1,3-dioxolane-4-carboxylic acid
CID 115094501
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
2-[2-(1,1-Dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168372
2-[2-(1,1-Dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168468
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)methyl]-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid (CID 117168664) is 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid is O=C(O)CC1COC(CC2CCS(=O)(=O)CC2)O1.
What is the InChIKey of 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is MUHMYBJFAQPFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6S/c12-10(13)6-9-7-16-11(17-9)5-8-1-3-18(14,15)4-2-8/h8-9,11H,1-7H2,(H,12,13).
What are the key properties of 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid?
2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 278.33 g/mol, XLogP of 0.42, 4 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)methyl]-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 117168664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).