O-ethyl 3-(3,4-dihydro-2H-pyran-2-yl)propanethioate

C10H16O2S — CID 54250960

IUPACO-ethyl 3-(3,4-dihydro-2H-pyran-2-yl)propanethioate
SMILESCCOC(=S)CCC1CCC=CO1
InChIInChI=1S/C10H16O2S/c1-2-11-10(13)7-6-9-5-3-4-8-12-9/h4,8-9H,2-3,5-7H2,1H3
InChIKeyQWSBISCZBNAQBT-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.82
Rot. Bonds4

About O-ethyl 3-(3,4-dihydro-2H-pyran-2-yl)propanethioate

O-ethyl 3-(3,4-dihydro-2H-pyran-2-yl)propanethioate (PubChem CID 54250960) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is O-ethyl 3-(3,4-dihydro-2H-pyran-2-yl)propanethioate.

Molecular Properties

Compound NameO-ethyl 3-(3,4-dihydro-2H-pyran-2-yl)propanethioate
PubChem CID54250960
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC NameO-ethyl 3-(3,4-dihydro-2H-pyran-2-yl)propanethioate
SMILESCCOC(=S)CCC1CCC=CO1
InChIInChI=1S/C10H16O2S/c1-2-11-10(13)7-6-9-5-3-4-8-12-9/h4,8-9H,2-3,5-7H2,1H3
InChIKeyQWSBISCZBNAQBT-UHFFFAOYSA-N
XLogP2.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.82
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-ethyl 3-(3,4-dihydro-2H-pyran-2-yl)propanethioate?
The IUPAC name of O-ethyl 3-(3,4-dihydro-2H-pyran-2-yl)propanethioate (CID 54250960) is O-ethyl 3-(3,4-dihydro-2H-pyran-2-yl)propanethioate.
What is the SMILES notation for O-ethyl 3-(3,4-dihydro-2H-pyran-2-yl)propanethioate?
The canonical SMILES for O-ethyl 3-(3,4-dihydro-2H-pyran-2-yl)propanethioate is CCOC(=S)CCC1CCC=CO1.
What is the InChIKey of O-ethyl 3-(3,4-dihydro-2H-pyran-2-yl)propanethioate?
The InChIKey is QWSBISCZBNAQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-2-11-10(13)7-6-9-5-3-4-8-12-9/h4,8-9H,2-3,5-7H2,1H3.
What are the key properties of O-ethyl 3-(3,4-dihydro-2H-pyran-2-yl)propanethioate?
O-ethyl 3-(3,4-dihydro-2H-pyran-2-yl)propanethioate has a molecular weight of 200.30 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 3-(3,4-dihydro-2H-pyran-2-yl)propanethioate is sourced from PubChem (CID 54250960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).