O-ethyl (3-ethoxy-3-methylbutyl)sulfanylmethanethioate

C10H20O2S2 — CID 121263274

IUPACO-ethyl (3-ethoxy-3-methylbutyl)sulfanylmethanethioate
SMILESCCOC(=S)SCCC(C)(C)OCC
InChIInChI=1S/C10H20O2S2/c1-5-11-9(13)14-8-7-10(3,4)12-6-2/h5-8H2,1-4H3
InChIKeyJVSJYYKUYVGZGC-UHFFFAOYSA-N
MW236.40 g/mol
LogP3.25
Rot. Bonds6

About O-ethyl (3-ethoxy-3-methylbutyl)sulfanylmethanethioate

O-ethyl (3-ethoxy-3-methylbutyl)sulfanylmethanethioate (PubChem CID 121263274) has the molecular formula C10H20O2S2 and a molecular weight of 236.40 g/mol. Its IUPAC name is O-ethyl (3-ethoxy-3-methylbutyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (3-ethoxy-3-methylbutyl)sulfanylmethanethioate
PubChem CID121263274
Molecular FormulaC10H20O2S2
Molecular Weight236.40 g/mol
Exact Mass236.09
IUPAC NameO-ethyl (3-ethoxy-3-methylbutyl)sulfanylmethanethioate
SMILESCCOC(=S)SCCC(C)(C)OCC
InChIInChI=1S/C10H20O2S2/c1-5-11-9(13)14-8-7-10(3,4)12-6-2/h5-8H2,1-4H3
InChIKeyJVSJYYKUYVGZGC-UHFFFAOYSA-N
XLogP3.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 53.25
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 (3-ethoxy-3-methylbutyl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (3-ethoxy-3-methylbutyl)sulfanylmethanethioate (CID 121263274) is O-ethyl (3-ethoxy-3-methylbutyl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (3-ethoxy-3-methylbutyl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (3-ethoxy-3-methylbutyl)sulfanylmethanethioate is CCOC(=S)SCCC(C)(C)OCC.
What is the InChIKey of O-ethyl (3-ethoxy-3-methylbutyl)sulfanylmethanethioate?
The InChIKey is JVSJYYKUYVGZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S2/c1-5-11-9(13)14-8-7-10(3,4)12-6-2/h5-8H2,1-4H3.
What are the key properties of O-ethyl (3-ethoxy-3-methylbutyl)sulfanylmethanethioate?
O-ethyl (3-ethoxy-3-methylbutyl)sulfanylmethanethioate has a molecular weight of 236.40 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (3-ethoxy-3-methylbutyl)sulfanylmethanethioate is sourced from PubChem (CID 121263274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).