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

C10H16O6S — CID 117168410

IUPAC3-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid
SMILESO=C(O)CCC1COC(C2CCS(=O)(=O)C2)O1
InChIInChI=1S/C10H16O6S/c11-9(12)2-1-8-5-15-10(16-8)7-3-4-17(13,14)6-7/h7-8,10H,1-6H2,(H,11,12)
InChIKeyVIPXXEDLAADASK-UHFFFAOYSA-N
MW264.30 g/mol
LogP0.03
Rot. Bonds4

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

3-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117168410) has the molecular formula C10H16O6S and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117168410
Molecular FormulaC10H16O6S
Molecular Weight264.30 g/mol
Exact Mass264.07
IUPAC Name3-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid
SMILESO=C(O)CCC1COC(C2CCS(=O)(=O)C2)O1
InChIInChI=1S/C10H16O6S/c11-9(12)2-1-8-5-15-10(16-8)7-3-4-17(13,14)6-7/h7-8,10H,1-6H2,(H,11,12)
InChIKeyVIPXXEDLAADASK-UHFFFAOYSA-N
XLogP0.03
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,1-Dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168370
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
3-[2-Methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168413
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
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
3-[2-[(1,1-Dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
CID 117168704

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid (CID 117168410) is 3-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid is O=C(O)CCC1COC(C2CCS(=O)(=O)C2)O1.
What is the InChIKey of 3-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is VIPXXEDLAADASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6S/c11-9(12)2-1-8-5-15-10(16-8)7-3-4-17(13,14)6-7/h7-8,10H,1-6H2,(H,11,12).
What are the key properties of 3-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid?
3-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 264.30 g/mol, XLogP of 0.03, 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-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117168410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).