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

C13H22O6S — CID 117168705

IUPAC3-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(CC2CCS(=O)(=O)CC2)OCC(CCC(=O)O)O1
InChIInChI=1S/C13H22O6S/c1-13(8-10-4-6-20(16,17)7-5-10)18-9-11(19-13)2-3-12(14)15/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyDBUVFVQSQKULMS-UHFFFAOYSA-N
MW306.38 g/mol
LogP1.20
Rot. Bonds5

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

3-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117168705) has the molecular formula C13H22O6S and a molecular weight of 306.38 g/mol. Its IUPAC name is 3-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117168705
Molecular FormulaC13H22O6S
Molecular Weight306.38 g/mol
Exact Mass306.11
IUPAC Name3-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(CC2CCS(=O)(=O)CC2)OCC(CCC(=O)O)O1
InChIInChI=1S/C13H22O6S/c1-13(8-10-4-6-20(16,17)7-5-10)18-9-11(19-13)2-3-12(14)15/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyDBUVFVQSQKULMS-UHFFFAOYSA-N
XLogP1.20
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid (CID 117168705) is 3-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid is CC1(CC2CCS(=O)(=O)CC2)OCC(CCC(=O)O)O1.
What is the InChIKey of 3-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is DBUVFVQSQKULMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6S/c1-13(8-10-4-6-20(16,17)7-5-10)18-9-11(19-13)2-3-12(14)15/h10-11H,2-9H2,1H3,(H,14,15).
What are the key properties of 3-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid?
3-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 306.38 g/mol, XLogP of 1.20, 5 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-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117168705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).