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

C12H20O6S — CID 117168803

IUPAC3-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(C2CCCS(=O)(=O)C2)OCC(CCC(=O)O)O1
InChIInChI=1S/C12H20O6S/c1-12(9-3-2-6-19(15,16)8-9)17-7-10(18-12)4-5-11(13)14/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyBRPPVMMMLBGJAC-UHFFFAOYSA-N
MW292.35 g/mol
LogP0.81
Rot. Bonds4

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

3-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117168803) has the molecular formula C12H20O6S and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117168803
Molecular FormulaC12H20O6S
Molecular Weight292.35 g/mol
Exact Mass292.10
IUPAC Name3-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(C2CCCS(=O)(=O)C2)OCC(CCC(=O)O)O1
InChIInChI=1S/C12H20O6S/c1-12(9-3-2-6-19(15,16)8-9)17-7-10(18-12)4-5-11(13)14/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyBRPPVMMMLBGJAC-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

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Related Compounds

3-[2-Hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-1,1-dioxothiolane-3-carboxylic acid
CID 106993124
3-(2-Hydroxy-3-propan-2-yloxypropyl)-1,1-dioxothiolane-3-carboxylic acid
CID 113289962
3-[2-Hydroxy-3-(2-methoxyethoxy)propyl]-1,1-dioxothiolane-3-carboxylic acid
CID 113902426
3-(3-Butoxy-2-hydroxypropyl)-1,1-dioxothiolane-3-carboxylic acid
CID 113938616
3-(3-Ethoxy-2-hydroxypropyl)-1,1-dioxothiolane-3-carboxylic acid
CID 115337876
3-[2-(1,1-Dioxothiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168410
3-[2-(1,1-Dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
CID 117168411
2-[2-(1,1-Dioxothian-4-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168470
3-[2-(1,1-Dioxothian-4-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168508
3-[2-(1,1-Dioxothian-4-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
CID 117168509
3-[2-(Thian-4-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168510
3-[2-Methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168511

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid (CID 117168803) is 3-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid is CC1(C2CCCS(=O)(=O)C2)OCC(CCC(=O)O)O1.
What is the InChIKey of 3-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is BRPPVMMMLBGJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6S/c1-12(9-3-2-6-19(15,16)8-9)17-7-10(18-12)4-5-11(13)14/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 3-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid?
3-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic 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 3-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117168803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).