O-ethyl (3,3-dimethoxy-2-oxopropyl)sulfanylmethanethioate

C8H14O4S2 — CID 24824559

IUPACO-ethyl (3,3-dimethoxy-2-oxopropyl)sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)C(OC)OC
InChIInChI=1S/C8H14O4S2/c1-4-12-8(13)14-5-6(9)7(10-2)11-3/h7H,4-5H2,1-3H3
InChIKeyOSQWQLPGOGMWHJ-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.23
Rot. Bonds6

About O-ethyl (3,3-dimethoxy-2-oxopropyl)sulfanylmethanethioate

O-ethyl (3,3-dimethoxy-2-oxopropyl)sulfanylmethanethioate (PubChem CID 24824559) has the molecular formula C8H14O4S2 and a molecular weight of 238.33 g/mol. Its IUPAC name is O-ethyl (3,3-dimethoxy-2-oxopropyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (3,3-dimethoxy-2-oxopropyl)sulfanylmethanethioate
PubChem CID24824559
Molecular FormulaC8H14O4S2
Molecular Weight238.33 g/mol
Exact Mass238.03
IUPAC NameO-ethyl (3,3-dimethoxy-2-oxopropyl)sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)C(OC)OC
InChIInChI=1S/C8H14O4S2/c1-4-12-8(13)14-5-6(9)7(10-2)11-3/h7H,4-5H2,1-3H3
InChIKeyOSQWQLPGOGMWHJ-UHFFFAOYSA-N
XLogP1.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-ethyl (3,3-dimethoxy-2-oxopropyl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (3,3-dimethoxy-2-oxopropyl)sulfanylmethanethioate (CID 24824559) is O-ethyl (3,3-dimethoxy-2-oxopropyl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (3,3-dimethoxy-2-oxopropyl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (3,3-dimethoxy-2-oxopropyl)sulfanylmethanethioate is CCOC(=S)SCC(=O)C(OC)OC.
What is the InChIKey of O-ethyl (3,3-dimethoxy-2-oxopropyl)sulfanylmethanethioate?
The InChIKey is OSQWQLPGOGMWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S2/c1-4-12-8(13)14-5-6(9)7(10-2)11-3/h7H,4-5H2,1-3H3.
What are the key properties of O-ethyl (3,3-dimethoxy-2-oxopropyl)sulfanylmethanethioate?
O-ethyl (3,3-dimethoxy-2-oxopropyl)sulfanylmethanethioate has a molecular weight of 238.33 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (3,3-dimethoxy-2-oxopropyl)sulfanylmethanethioate is sourced from PubChem (CID 24824559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).