3-cyclopentyl-2-(1,1-dioxothiolan-3-yl)propanoic acid

C12H20O4S — CID 61343937

IUPAC3-cyclopentyl-2-(1,1-dioxothiolan-3-yl)propanoic acid
SMILESO=C(O)C(CC1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20O4S/c13-12(14)11(7-9-3-1-2-4-9)10-5-6-17(15,16)8-10/h9-11H,1-8H2,(H,13,14)
InChIKeyVFTIVLQKEDGLJG-UHFFFAOYSA-N
MW260.35 g/mol
LogP1.70
Rot. Bonds4

About 3-cyclopentyl-2-(1,1-dioxothiolan-3-yl)propanoic acid

3-cyclopentyl-2-(1,1-dioxothiolan-3-yl)propanoic acid (PubChem CID 61343937) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 3-cyclopentyl-2-(1,1-dioxothiolan-3-yl)propanoic acid.

Molecular Properties

Compound Name3-cyclopentyl-2-(1,1-dioxothiolan-3-yl)propanoic acid
PubChem CID61343937
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name3-cyclopentyl-2-(1,1-dioxothiolan-3-yl)propanoic acid
SMILESO=C(O)C(CC1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20O4S/c13-12(14)11(7-9-3-1-2-4-9)10-5-6-17(15,16)8-10/h9-11H,1-8H2,(H,13,14)
InChIKeyVFTIVLQKEDGLJG-UHFFFAOYSA-N
XLogP1.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-(1,1-dioxothiolan-3-yl)propanoic acid?
The IUPAC name of 3-cyclopentyl-2-(1,1-dioxothiolan-3-yl)propanoic acid (CID 61343937) is 3-cyclopentyl-2-(1,1-dioxothiolan-3-yl)propanoic acid.
What is the SMILES notation for 3-cyclopentyl-2-(1,1-dioxothiolan-3-yl)propanoic acid?
The canonical SMILES for 3-cyclopentyl-2-(1,1-dioxothiolan-3-yl)propanoic acid is O=C(O)C(CC1CCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-cyclopentyl-2-(1,1-dioxothiolan-3-yl)propanoic acid?
The InChIKey is VFTIVLQKEDGLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c13-12(14)11(7-9-3-1-2-4-9)10-5-6-17(15,16)8-10/h9-11H,1-8H2,(H,13,14).
What are the key properties of 3-cyclopentyl-2-(1,1-dioxothiolan-3-yl)propanoic acid?
3-cyclopentyl-2-(1,1-dioxothiolan-3-yl)propanoic acid has a molecular weight of 260.35 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-(1,1-dioxothiolan-3-yl)propanoic acid is sourced from PubChem (CID 61343937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).