O-ethyl 2-oxopropylsulfanylmethanethioate

C6H10O2S2 — CID 10976063

IUPACO-ethyl 2-oxopropylsulfanylmethanethioate
SMILESCCOC(=S)SCC(C)=O
InChIInChI=1S/C6H10O2S2/c1-3-8-6(9)10-4-5(2)7/h3-4H2,1-2H3
InChIKeyOJAHPDLROSNWJQ-UHFFFAOYSA-N
MW178.28 g/mol
LogP1.63
Rot. Bonds3

About O-ethyl 2-oxopropylsulfanylmethanethioate

O-ethyl 2-oxopropylsulfanylmethanethioate (PubChem CID 10976063) has the molecular formula C6H10O2S2 and a molecular weight of 178.28 g/mol. Its IUPAC name is O-ethyl 2-oxopropylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl 2-oxopropylsulfanylmethanethioate
PubChem CID10976063
Molecular FormulaC6H10O2S2
Molecular Weight178.28 g/mol
Exact Mass178.01
IUPAC NameO-ethyl 2-oxopropylsulfanylmethanethioate
SMILESCCOC(=S)SCC(C)=O
InChIInChI=1S/C6H10O2S2/c1-3-8-6(9)10-4-5(2)7/h3-4H2,1-2H3
InChIKeyOJAHPDLROSNWJQ-UHFFFAOYSA-N
XLogP1.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.63
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-oxopropylsulfanylmethanethioate?
The IUPAC name of O-ethyl 2-oxopropylsulfanylmethanethioate (CID 10976063) is O-ethyl 2-oxopropylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl 2-oxopropylsulfanylmethanethioate?
The canonical SMILES for O-ethyl 2-oxopropylsulfanylmethanethioate is CCOC(=S)SCC(C)=O.
What is the InChIKey of O-ethyl 2-oxopropylsulfanylmethanethioate?
The InChIKey is OJAHPDLROSNWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S2/c1-3-8-6(9)10-4-5(2)7/h3-4H2,1-2H3.
What are the key properties of O-ethyl 2-oxopropylsulfanylmethanethioate?
O-ethyl 2-oxopropylsulfanylmethanethioate has a molecular weight of 178.28 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-oxopropylsulfanylmethanethioate is sourced from PubChem (CID 10976063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).