O-(2-ethoxyethyl) ethylsulfanylmethanethioate

C7H14O2S2 — CID 19827496

IUPACO-(2-ethoxyethyl) ethylsulfanylmethanethioate
SMILESCCOCCOC(=S)SCC
InChIInChI=1S/C7H14O2S2/c1-3-8-5-6-9-7(10)11-4-2/h3-6H2,1-2H3
InChIKeyRPIBUSIVNFNXEL-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.08
Rot. Bonds5

About O-(2-ethoxyethyl) ethylsulfanylmethanethioate

O-(2-ethoxyethyl) ethylsulfanylmethanethioate (PubChem CID 19827496) has the molecular formula C7H14O2S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is O-(2-ethoxyethyl) ethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-ethoxyethyl) ethylsulfanylmethanethioate
PubChem CID19827496
Molecular FormulaC7H14O2S2
Molecular Weight194.32 g/mol
Exact Mass194.04
IUPAC NameO-(2-ethoxyethyl) ethylsulfanylmethanethioate
SMILESCCOCCOC(=S)SCC
InChIInChI=1S/C7H14O2S2/c1-3-8-5-6-9-7(10)11-4-2/h3-6H2,1-2H3
InChIKeyRPIBUSIVNFNXEL-UHFFFAOYSA-N
XLogP2.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-(2-ethoxyethyl) ethylsulfanylmethanethioate?
The IUPAC name of O-(2-ethoxyethyl) ethylsulfanylmethanethioate (CID 19827496) is O-(2-ethoxyethyl) ethylsulfanylmethanethioate.
What is the SMILES notation for O-(2-ethoxyethyl) ethylsulfanylmethanethioate?
The canonical SMILES for O-(2-ethoxyethyl) ethylsulfanylmethanethioate is CCOCCOC(=S)SCC.
What is the InChIKey of O-(2-ethoxyethyl) ethylsulfanylmethanethioate?
The InChIKey is RPIBUSIVNFNXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S2/c1-3-8-5-6-9-7(10)11-4-2/h3-6H2,1-2H3.
What are the key properties of O-(2-ethoxyethyl) ethylsulfanylmethanethioate?
O-(2-ethoxyethyl) ethylsulfanylmethanethioate has a molecular weight of 194.32 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-ethoxyethyl) ethylsulfanylmethanethioate is sourced from PubChem (CID 19827496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).