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

C12H20O6S — CID 117169156

IUPAC2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(CC2CCCCS2(=O)=O)OCC(CC(=O)O)O1
InChIInChI=1S/C12H20O6S/c1-12(17-8-9(18-12)6-11(13)14)7-10-4-2-3-5-19(10,15)16/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyVNBWIAJYOMRFAF-UHFFFAOYSA-N
MW292.35 g/mol
LogP0.95
Rot. Bonds4

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

2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid (PubChem CID 117169156) has the molecular formula C12H20O6S and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid
PubChem CID117169156
Molecular FormulaC12H20O6S
Molecular Weight292.35 g/mol
Exact Mass292.10
IUPAC Name2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(CC2CCCCS2(=O)=O)OCC(CC(=O)O)O1
InChIInChI=1S/C12H20O6S/c1-12(17-8-9(18-12)6-11(13)14)7-10-4-2-3-5-19(10,15)16/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyVNBWIAJYOMRFAF-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,1-Dioxothian-2-yl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094584
2-[2-(1,1-Dioxothian-4-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168470
2-[2-[(1,1-Dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168666
2-[2-(1,1-Dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168764
2-[2-(1,1-Dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168862
2-[2-(1,1-Dioxothian-2-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168958
Methyl 2-[2-(1,1-dioxothian-2-yl)-1,3-dioxolan-4-yl]acetate
CID 117168959
2-[2-(1,1-Dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168960
Methyl 2-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetate
CID 117168961
2-[2-Methyl-2-(thian-2-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168964
Methyl 2-[2-methyl-2-(thian-2-yl)-1,3-dioxolan-4-yl]acetate
CID 117168965
3-[2-(1,1-Dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
CID 117168999

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid (CID 117169156) is 2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid is CC1(CC2CCCCS2(=O)=O)OCC(CC(=O)O)O1.
What is the InChIKey of 2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is VNBWIAJYOMRFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6S/c1-12(17-8-9(18-12)6-11(13)14)7-10-4-2-3-5-19(10,15)16/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid?
2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 292.35 g/mol, XLogP of 0.95, 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-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 117169156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).