1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxylic acid

C8H12O5S — CID 79425634

IUPAC1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C2CS(=O)(=O)CC2O)CC1
InChIInChI=1S/C8H12O5S/c9-6-4-14(12,13)3-5(6)8(1-2-8)7(10)11/h5-6,9H,1-4H2,(H,10,11)
InChIKeyMLBLBLGBTBVTFS-UHFFFAOYSA-N
MW220.25 g/mol
LogP-0.74
Rot. Bonds2

About 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxylic acid

1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxylic acid (PubChem CID 79425634) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxylic acid
PubChem CID79425634
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C2CS(=O)(=O)CC2O)CC1
InChIInChI=1S/C8H12O5S/c9-6-4-14(12,13)3-5(6)8(1-2-8)7(10)11/h5-6,9H,1-4H2,(H,10,11)
InChIKeyMLBLBLGBTBVTFS-UHFFFAOYSA-N
XLogP-0.74
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxylic acid (CID 79425634) is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxylic acid is O=C(O)C1(C2CS(=O)(=O)CC2O)CC1.
What is the InChIKey of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxylic acid?
The InChIKey is MLBLBLGBTBVTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5S/c9-6-4-14(12,13)3-5(6)8(1-2-8)7(10)11/h5-6,9H,1-4H2,(H,10,11).
What are the key properties of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxylic acid?
1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxylic acid has a molecular weight of 220.25 g/mol, XLogP of -0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 79425634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).