O-(2-methoxyethyl) octylsulfanylmethanethioate

C12H24O2S2 — CID 19827498

IUPACO-(2-methoxyethyl) octylsulfanylmethanethioate
SMILESCCCCCCCCSC(=S)OCCOC
InChIInChI=1S/C12H24O2S2/c1-3-4-5-6-7-8-11-16-12(15)14-10-9-13-2/h3-11H2,1-2H3
InChIKeyGDVNHIJDOPQFPX-UHFFFAOYSA-N
MW264.46 g/mol
LogP4.03
Rot. Bonds10

About O-(2-methoxyethyl) octylsulfanylmethanethioate

O-(2-methoxyethyl) octylsulfanylmethanethioate (PubChem CID 19827498) has the molecular formula C12H24O2S2 and a molecular weight of 264.46 g/mol. Its IUPAC name is O-(2-methoxyethyl) octylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-methoxyethyl) octylsulfanylmethanethioate
PubChem CID19827498
Molecular FormulaC12H24O2S2
Molecular Weight264.46 g/mol
Exact Mass264.12
IUPAC NameO-(2-methoxyethyl) octylsulfanylmethanethioate
SMILESCCCCCCCCSC(=S)OCCOC
InChIInChI=1S/C12H24O2S2/c1-3-4-5-6-7-8-11-16-12(15)14-10-9-13-2/h3-11H2,1-2H3
InChIKeyGDVNHIJDOPQFPX-UHFFFAOYSA-N
XLogP4.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 54.03
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-methoxyethyl) octylsulfanylmethanethioate?
The IUPAC name of O-(2-methoxyethyl) octylsulfanylmethanethioate (CID 19827498) is O-(2-methoxyethyl) octylsulfanylmethanethioate.
What is the SMILES notation for O-(2-methoxyethyl) octylsulfanylmethanethioate?
The canonical SMILES for O-(2-methoxyethyl) octylsulfanylmethanethioate is CCCCCCCCSC(=S)OCCOC.
What is the InChIKey of O-(2-methoxyethyl) octylsulfanylmethanethioate?
The InChIKey is GDVNHIJDOPQFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S2/c1-3-4-5-6-7-8-11-16-12(15)14-10-9-13-2/h3-11H2,1-2H3.
What are the key properties of O-(2-methoxyethyl) octylsulfanylmethanethioate?
O-(2-methoxyethyl) octylsulfanylmethanethioate has a molecular weight of 264.46 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-methoxyethyl) octylsulfanylmethanethioate is sourced from PubChem (CID 19827498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).