O-propyl 2-methylsulfonylethanethioate

C6H12O3S2 — CID 175338506

IUPACO-propyl 2-methylsulfonylethanethioate
SMILESCCCOC(=S)CS(C)(=O)=O
InChIInChI=1S/C6H12O3S2/c1-3-4-9-6(10)5-11(2,7)8/h3-5H2,1-2H3
InChIKeyRPZZIQIVPMDWPA-UHFFFAOYSA-N
MW196.29 g/mol
LogP0.79
Rot. Bonds4

About O-propyl 2-methylsulfonylethanethioate

O-propyl 2-methylsulfonylethanethioate (PubChem CID 175338506) has the molecular formula C6H12O3S2 and a molecular weight of 196.29 g/mol. Its IUPAC name is O-propyl 2-methylsulfonylethanethioate.

Molecular Properties

Compound NameO-propyl 2-methylsulfonylethanethioate
PubChem CID175338506
Molecular FormulaC6H12O3S2
Molecular Weight196.29 g/mol
Exact Mass196.02
IUPAC NameO-propyl 2-methylsulfonylethanethioate
SMILESCCCOC(=S)CS(C)(=O)=O
InChIInChI=1S/C6H12O3S2/c1-3-4-9-6(10)5-11(2,7)8/h3-5H2,1-2H3
InChIKeyRPZZIQIVPMDWPA-UHFFFAOYSA-N
XLogP0.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.79
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-propyl 2-methylsulfonylethanethioate?
The IUPAC name of O-propyl 2-methylsulfonylethanethioate (CID 175338506) is O-propyl 2-methylsulfonylethanethioate.
What is the SMILES notation for O-propyl 2-methylsulfonylethanethioate?
The canonical SMILES for O-propyl 2-methylsulfonylethanethioate is CCCOC(=S)CS(C)(=O)=O.
What is the InChIKey of O-propyl 2-methylsulfonylethanethioate?
The InChIKey is RPZZIQIVPMDWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S2/c1-3-4-9-6(10)5-11(2,7)8/h3-5H2,1-2H3.
What are the key properties of O-propyl 2-methylsulfonylethanethioate?
O-propyl 2-methylsulfonylethanethioate has a molecular weight of 196.29 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl 2-methylsulfonylethanethioate is sourced from PubChem (CID 175338506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).