O-ethyl [2-hydroxy-2-(2-oxocyclopentyl)ethyl]sulfanylmethanethioate

C10H16O3S2 — CID 134891012

IUPACO-ethyl [2-hydroxy-2-(2-oxocyclopentyl)ethyl]sulfanylmethanethioate
SMILESCCOC(=S)SCC(O)C1CCCC1=O
InChIInChI=1S/C10H16O3S2/c1-2-13-10(14)15-6-9(12)7-4-3-5-8(7)11/h7,9,12H,2-6H2,1H3
InChIKeyBTFQVEVNCPFFSZ-UHFFFAOYSA-N
MW248.37 g/mol
LogP1.77
Rot. Bonds4

About O-ethyl [2-hydroxy-2-(2-oxocyclopentyl)ethyl]sulfanylmethanethioate

O-ethyl [2-hydroxy-2-(2-oxocyclopentyl)ethyl]sulfanylmethanethioate (PubChem CID 134891012) has the molecular formula C10H16O3S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is O-ethyl [2-hydroxy-2-(2-oxocyclopentyl)ethyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [2-hydroxy-2-(2-oxocyclopentyl)ethyl]sulfanylmethanethioate
PubChem CID134891012
Molecular FormulaC10H16O3S2
Molecular Weight248.37 g/mol
Exact Mass248.05
IUPAC NameO-ethyl [2-hydroxy-2-(2-oxocyclopentyl)ethyl]sulfanylmethanethioate
SMILESCCOC(=S)SCC(O)C1CCCC1=O
InChIInChI=1S/C10H16O3S2/c1-2-13-10(14)15-6-9(12)7-4-3-5-8(7)11/h7,9,12H,2-6H2,1H3
InChIKeyBTFQVEVNCPFFSZ-UHFFFAOYSA-N
XLogP1.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl [2-hydroxy-2-(2-oxocyclopentyl)ethyl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [2-hydroxy-2-(2-oxocyclopentyl)ethyl]sulfanylmethanethioate (CID 134891012) is O-ethyl [2-hydroxy-2-(2-oxocyclopentyl)ethyl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [2-hydroxy-2-(2-oxocyclopentyl)ethyl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [2-hydroxy-2-(2-oxocyclopentyl)ethyl]sulfanylmethanethioate is CCOC(=S)SCC(O)C1CCCC1=O.
What is the InChIKey of O-ethyl [2-hydroxy-2-(2-oxocyclopentyl)ethyl]sulfanylmethanethioate?
The InChIKey is BTFQVEVNCPFFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S2/c1-2-13-10(14)15-6-9(12)7-4-3-5-8(7)11/h7,9,12H,2-6H2,1H3.
What are the key properties of O-ethyl [2-hydroxy-2-(2-oxocyclopentyl)ethyl]sulfanylmethanethioate?
O-ethyl [2-hydroxy-2-(2-oxocyclopentyl)ethyl]sulfanylmethanethioate has a molecular weight of 248.37 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [2-hydroxy-2-(2-oxocyclopentyl)ethyl]sulfanylmethanethioate is sourced from PubChem (CID 134891012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).