O-(2-ethoxyethyl) propylsulfanylmethanethioate

C8H16O2S2 — CID 19827507

IUPACO-(2-ethoxyethyl) propylsulfanylmethanethioate
SMILESCCCSC(=S)OCCOCC
InChIInChI=1S/C8H16O2S2/c1-3-7-12-8(11)10-6-5-9-4-2/h3-7H2,1-2H3
InChIKeyQTCKBHNOEBLHJH-UHFFFAOYSA-N
MW208.35 g/mol
LogP2.47
Rot. Bonds6

About O-(2-ethoxyethyl) propylsulfanylmethanethioate

O-(2-ethoxyethyl) propylsulfanylmethanethioate (PubChem CID 19827507) has the molecular formula C8H16O2S2 and a molecular weight of 208.35 g/mol. Its IUPAC name is O-(2-ethoxyethyl) propylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-ethoxyethyl) propylsulfanylmethanethioate
PubChem CID19827507
Molecular FormulaC8H16O2S2
Molecular Weight208.35 g/mol
Exact Mass208.06
IUPAC NameO-(2-ethoxyethyl) propylsulfanylmethanethioate
SMILESCCCSC(=S)OCCOCC
InChIInChI=1S/C8H16O2S2/c1-3-7-12-8(11)10-6-5-9-4-2/h3-7H2,1-2H3
InChIKeyQTCKBHNOEBLHJH-UHFFFAOYSA-N
XLogP2.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 52.47
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) propylsulfanylmethanethioate?
The IUPAC name of O-(2-ethoxyethyl) propylsulfanylmethanethioate (CID 19827507) is O-(2-ethoxyethyl) propylsulfanylmethanethioate.
What is the SMILES notation for O-(2-ethoxyethyl) propylsulfanylmethanethioate?
The canonical SMILES for O-(2-ethoxyethyl) propylsulfanylmethanethioate is CCCSC(=S)OCCOCC.
What is the InChIKey of O-(2-ethoxyethyl) propylsulfanylmethanethioate?
The InChIKey is QTCKBHNOEBLHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S2/c1-3-7-12-8(11)10-6-5-9-4-2/h3-7H2,1-2H3.
What are the key properties of O-(2-ethoxyethyl) propylsulfanylmethanethioate?
O-(2-ethoxyethyl) propylsulfanylmethanethioate has a molecular weight of 208.35 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-ethoxyethyl) propylsulfanylmethanethioate is sourced from PubChem (CID 19827507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).