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

C12H20O6S — CID 117168704

IUPAC3-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
SMILESO=C(O)CCC1COC(CC2CCS(=O)(=O)CC2)O1
InChIInChI=1S/C12H20O6S/c13-11(14)2-1-10-8-17-12(18-10)7-9-3-5-19(15,16)6-4-9/h9-10,12H,1-8H2,(H,13,14)
InChIKeySAXDIYYSOGZBKF-UHFFFAOYSA-N
MW292.35 g/mol
LogP0.81
Rot. Bonds5

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

3-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117168704) has the molecular formula C12H20O6S and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117168704
Molecular FormulaC12H20O6S
Molecular Weight292.35 g/mol
Exact Mass292.10
IUPAC Name3-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
SMILESO=C(O)CCC1COC(CC2CCS(=O)(=O)CC2)O1
InChIInChI=1S/C12H20O6S/c13-11(14)2-1-10-8-17-12(18-10)7-9-3-5-19(15,16)6-4-9/h9-10,12H,1-8H2,(H,13,14)
InChIKeySAXDIYYSOGZBKF-UHFFFAOYSA-N
XLogP0.81
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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-(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
3-[2-(Thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168412
2-[2-(1,1-Dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168468
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
2-[2-[(1,1-Dioxothiolan-3-yl)methyl]-1,3-dioxolan-4-yl]acetic acid
CID 117168566
3-[2-[(1,1-Dioxothiolan-3-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
CID 117168606
3-[2-[(1,1-Dioxothiolan-3-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid
CID 117168607
3-[2-(Thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168608

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid (CID 117168704) is 3-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid is O=C(O)CCC1COC(CC2CCS(=O)(=O)CC2)O1.
What is the InChIKey of 3-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is SAXDIYYSOGZBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6S/c13-11(14)2-1-10-8-17-12(18-10)7-9-3-5-19(15,16)6-4-9/h9-10,12H,1-8H2,(H,13,14).
What are the key properties of 3-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
3-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 292.35 g/mol, XLogP of 0.81, 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]-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117168704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).