O-methyl 2-(3-oxocyclopentyl)ethanethioate

C8H12O2S — CID 13433392

IUPACO-methyl 2-(3-oxocyclopentyl)ethanethioate
SMILESCOC(=S)CC1CCC(=O)C1
InChIInChI=1S/C8H12O2S/c1-10-8(11)5-6-2-3-7(9)4-6/h6H,2-5H2,1H3
InChIKeyORXITFXLKGYQBF-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.72
Rot. Bonds2

About O-methyl 2-(3-oxocyclopentyl)ethanethioate

O-methyl 2-(3-oxocyclopentyl)ethanethioate (PubChem CID 13433392) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is O-methyl 2-(3-oxocyclopentyl)ethanethioate.

Molecular Properties

Compound NameO-methyl 2-(3-oxocyclopentyl)ethanethioate
PubChem CID13433392
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC NameO-methyl 2-(3-oxocyclopentyl)ethanethioate
SMILESCOC(=S)CC1CCC(=O)C1
InChIInChI=1S/C8H12O2S/c1-10-8(11)5-6-2-3-7(9)4-6/h6H,2-5H2,1H3
InChIKeyORXITFXLKGYQBF-UHFFFAOYSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-methyl 2-(3-oxocyclopentyl)ethanethioate?
The IUPAC name of O-methyl 2-(3-oxocyclopentyl)ethanethioate (CID 13433392) is O-methyl 2-(3-oxocyclopentyl)ethanethioate.
What is the SMILES notation for O-methyl 2-(3-oxocyclopentyl)ethanethioate?
The canonical SMILES for O-methyl 2-(3-oxocyclopentyl)ethanethioate is COC(=S)CC1CCC(=O)C1.
What is the InChIKey of O-methyl 2-(3-oxocyclopentyl)ethanethioate?
The InChIKey is ORXITFXLKGYQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-10-8(11)5-6-2-3-7(9)4-6/h6H,2-5H2,1H3.
What are the key properties of O-methyl 2-(3-oxocyclopentyl)ethanethioate?
O-methyl 2-(3-oxocyclopentyl)ethanethioate has a molecular weight of 172.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-(3-oxocyclopentyl)ethanethioate is sourced from PubChem (CID 13433392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).