O-ethyl 2-oxobutylsulfanylmethanethioate

C7H12O2S2 — CID 58079195

IUPACO-ethyl 2-oxobutylsulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)CC
InChIInChI=1S/C7H12O2S2/c1-3-6(8)5-11-7(10)9-4-2/h3-5H2,1-2H3
InChIKeyVQJDNZHLFJGCFE-UHFFFAOYSA-N
MW192.30 g/mol
LogP2.02
Rot. Bonds4

About O-ethyl 2-oxobutylsulfanylmethanethioate

O-ethyl 2-oxobutylsulfanylmethanethioate (PubChem CID 58079195) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is O-ethyl 2-oxobutylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl 2-oxobutylsulfanylmethanethioate
PubChem CID58079195
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC NameO-ethyl 2-oxobutylsulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)CC
InChIInChI=1S/C7H12O2S2/c1-3-6(8)5-11-7(10)9-4-2/h3-5H2,1-2H3
InChIKeyVQJDNZHLFJGCFE-UHFFFAOYSA-N
XLogP2.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 52.02
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-oxobutylsulfanylmethanethioate?
The IUPAC name of O-ethyl 2-oxobutylsulfanylmethanethioate (CID 58079195) is O-ethyl 2-oxobutylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl 2-oxobutylsulfanylmethanethioate?
The canonical SMILES for O-ethyl 2-oxobutylsulfanylmethanethioate is CCOC(=S)SCC(=O)CC.
What is the InChIKey of O-ethyl 2-oxobutylsulfanylmethanethioate?
The InChIKey is VQJDNZHLFJGCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-3-6(8)5-11-7(10)9-4-2/h3-5H2,1-2H3.
What are the key properties of O-ethyl 2-oxobutylsulfanylmethanethioate?
O-ethyl 2-oxobutylsulfanylmethanethioate has a molecular weight of 192.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-oxobutylsulfanylmethanethioate is sourced from PubChem (CID 58079195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).