O-(2-ethoxyethyl) octylsulfanylmethanethioate

C13H26O2S2 — CID 19827501

IUPACO-(2-ethoxyethyl) octylsulfanylmethanethioate
SMILESCCCCCCCCSC(=S)OCCOCC
InChIInChI=1S/C13H26O2S2/c1-3-5-6-7-8-9-12-17-13(16)15-11-10-14-4-2/h3-12H2,1-2H3
InChIKeyAGABQZKBFJUQHY-UHFFFAOYSA-N
MW278.48 g/mol
LogP4.42
Rot. Bonds11

About O-(2-ethoxyethyl) octylsulfanylmethanethioate

O-(2-ethoxyethyl) octylsulfanylmethanethioate (PubChem CID 19827501) has the molecular formula C13H26O2S2 and a molecular weight of 278.48 g/mol. Its IUPAC name is O-(2-ethoxyethyl) octylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-ethoxyethyl) octylsulfanylmethanethioate
PubChem CID19827501
Molecular FormulaC13H26O2S2
Molecular Weight278.48 g/mol
Exact Mass278.14
IUPAC NameO-(2-ethoxyethyl) octylsulfanylmethanethioate
SMILESCCCCCCCCSC(=S)OCCOCC
InChIInChI=1S/C13H26O2S2/c1-3-5-6-7-8-9-12-17-13(16)15-11-10-14-4-2/h3-12H2,1-2H3
InChIKeyAGABQZKBFJUQHY-UHFFFAOYSA-N
XLogP4.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.48
LogP ≤ 54.42
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) octylsulfanylmethanethioate?
The IUPAC name of O-(2-ethoxyethyl) octylsulfanylmethanethioate (CID 19827501) is O-(2-ethoxyethyl) octylsulfanylmethanethioate.
What is the SMILES notation for O-(2-ethoxyethyl) octylsulfanylmethanethioate?
The canonical SMILES for O-(2-ethoxyethyl) octylsulfanylmethanethioate is CCCCCCCCSC(=S)OCCOCC.
What is the InChIKey of O-(2-ethoxyethyl) octylsulfanylmethanethioate?
The InChIKey is AGABQZKBFJUQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S2/c1-3-5-6-7-8-9-12-17-13(16)15-11-10-14-4-2/h3-12H2,1-2H3.
What are the key properties of O-(2-ethoxyethyl) octylsulfanylmethanethioate?
O-(2-ethoxyethyl) octylsulfanylmethanethioate has a molecular weight of 278.48 g/mol, XLogP of 4.42, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-ethoxyethyl) octylsulfanylmethanethioate is sourced from PubChem (CID 19827501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).