O-ethyl 2-propylsulfonylethanethioate

C7H14O3S2 — CID 25215943

IUPACO-ethyl 2-propylsulfonylethanethioate
SMILESCCCS(=O)(=O)CC(=S)OCC
InChIInChI=1S/C7H14O3S2/c1-3-5-12(8,9)6-7(11)10-4-2/h3-6H2,1-2H3
InChIKeyTXUVFOKDQDQVQL-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.18
Rot. Bonds5

About O-ethyl 2-propylsulfonylethanethioate

O-ethyl 2-propylsulfonylethanethioate (PubChem CID 25215943) has the molecular formula C7H14O3S2 and a molecular weight of 210.32 g/mol. Its IUPAC name is O-ethyl 2-propylsulfonylethanethioate.

Molecular Properties

Compound NameO-ethyl 2-propylsulfonylethanethioate
PubChem CID25215943
Molecular FormulaC7H14O3S2
Molecular Weight210.32 g/mol
Exact Mass210.04
IUPAC NameO-ethyl 2-propylsulfonylethanethioate
SMILESCCCS(=O)(=O)CC(=S)OCC
InChIInChI=1S/C7H14O3S2/c1-3-5-12(8,9)6-7(11)10-4-2/h3-6H2,1-2H3
InChIKeyTXUVFOKDQDQVQL-UHFFFAOYSA-N
XLogP1.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-propylsulfonylethanethioate?
The IUPAC name of O-ethyl 2-propylsulfonylethanethioate (CID 25215943) is O-ethyl 2-propylsulfonylethanethioate.
What is the SMILES notation for O-ethyl 2-propylsulfonylethanethioate?
The canonical SMILES for O-ethyl 2-propylsulfonylethanethioate is CCCS(=O)(=O)CC(=S)OCC.
What is the InChIKey of O-ethyl 2-propylsulfonylethanethioate?
The InChIKey is TXUVFOKDQDQVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S2/c1-3-5-12(8,9)6-7(11)10-4-2/h3-6H2,1-2H3.
What are the key properties of O-ethyl 2-propylsulfonylethanethioate?
O-ethyl 2-propylsulfonylethanethioate has a molecular weight of 210.32 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-propylsulfonylethanethioate is sourced from PubChem (CID 25215943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).