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

C12H20O6S — CID 117168666

IUPAC2-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(CC2CCS(=O)(=O)CC2)OCC(CC(=O)O)O1
InChIInChI=1S/C12H20O6S/c1-12(17-8-10(18-12)6-11(13)14)7-9-2-4-19(15,16)5-3-9/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyCEZYCEVRLXKVKM-UHFFFAOYSA-N
MW292.35 g/mol
LogP0.81
Rot. Bonds4

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

2-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid (PubChem CID 117168666) has the molecular formula C12H20O6S and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid
PubChem CID117168666
Molecular FormulaC12H20O6S
Molecular Weight292.35 g/mol
Exact Mass292.10
IUPAC Name2-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(CC2CCS(=O)(=O)CC2)OCC(CC(=O)O)O1
InChIInChI=1S/C12H20O6S/c1-12(17-8-10(18-12)6-11(13)14)7-9-2-4-19(15,16)5-3-9/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyCEZYCEVRLXKVKM-UHFFFAOYSA-N
XLogP0.81
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

dimethyl 2-[5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]oxysulfonyloxy-2-methyl-1,3-dioxan-2-yl]propanedioate
CID 175992986
2-[(1,1-Dioxothian-3-yl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094605
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]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-Methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168474
3-[2-(1,1-Dioxothian-4-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
CID 117168509
2-[2-[(1,1-Dioxothiolan-3-yl)methyl]-1,3-dioxolan-4-yl]acetic acid
CID 117168566
2-[2-[(1,1-Dioxothiolan-3-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168568

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid (CID 117168666) is 2-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid is CC1(CC2CCS(=O)(=O)CC2)OCC(CC(=O)O)O1.
What is the InChIKey of 2-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is CEZYCEVRLXKVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6S/c1-12(17-8-10(18-12)6-11(13)14)7-9-2-4-19(15,16)5-3-9/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 2-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid?
2-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 292.35 g/mol, XLogP of 0.81, 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]-2-methyl-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 117168666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).