2-cyclopropyl-3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid

C12H18O5S — CID 104509180

IUPAC2-cyclopropyl-3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1(C2CCS(=O)(=O)C2)CCOC1C1CC1
InChIInChI=1S/C12H18O5S/c13-11(14)12(9-3-6-18(15,16)7-9)4-5-17-10(12)8-1-2-8/h8-10H,1-7H2,(H,13,14)
InChIKeyXRZSGNUEBNXOTF-UHFFFAOYSA-N
MW274.34 g/mol
LogP0.69
Rot. Bonds3

About 2-cyclopropyl-3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid

2-cyclopropyl-3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid (PubChem CID 104509180) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-cyclopropyl-3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid
PubChem CID104509180
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name2-cyclopropyl-3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1(C2CCS(=O)(=O)C2)CCOC1C1CC1
InChIInChI=1S/C12H18O5S/c13-11(14)12(9-3-6-18(15,16)7-9)4-5-17-10(12)8-1-2-8/h8-10H,1-7H2,(H,13,14)
InChIKeyXRZSGNUEBNXOTF-UHFFFAOYSA-N
XLogP0.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid?
The IUPAC name of 2-cyclopropyl-3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid (CID 104509180) is 2-cyclopropyl-3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid is O=C(O)C1(C2CCS(=O)(=O)C2)CCOC1C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid?
The InChIKey is XRZSGNUEBNXOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5S/c13-11(14)12(9-3-6-18(15,16)7-9)4-5-17-10(12)8-1-2-8/h8-10H,1-7H2,(H,13,14).
What are the key properties of 2-cyclopropyl-3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid?
2-cyclopropyl-3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid has a molecular weight of 274.34 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid is sourced from PubChem (CID 104509180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).