O-methyl 2-ethylsulfanylethylsulfanylmethanethioate

C6H12OS3 — CID 126992841

IUPACO-methyl 2-ethylsulfanylethylsulfanylmethanethioate
SMILESCCSCCSC(=S)OC
InChIInChI=1S/C6H12OS3/c1-3-9-4-5-10-6(8)7-2/h3-5H2,1-2H3
InChIKeyKKEUNQMSVOSFKH-UHFFFAOYSA-N
MW196.36 g/mol
LogP2.40
Rot. Bonds4

About O-methyl 2-ethylsulfanylethylsulfanylmethanethioate

O-methyl 2-ethylsulfanylethylsulfanylmethanethioate (PubChem CID 126992841) has the molecular formula C6H12OS3 and a molecular weight of 196.36 g/mol. Its IUPAC name is O-methyl 2-ethylsulfanylethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-methyl 2-ethylsulfanylethylsulfanylmethanethioate
PubChem CID126992841
Molecular FormulaC6H12OS3
Molecular Weight196.36 g/mol
Exact Mass196.01
IUPAC NameO-methyl 2-ethylsulfanylethylsulfanylmethanethioate
SMILESCCSCCSC(=S)OC
InChIInChI=1S/C6H12OS3/c1-3-9-4-5-10-6(8)7-2/h3-5H2,1-2H3
InChIKeyKKEUNQMSVOSFKH-UHFFFAOYSA-N
XLogP2.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 52.40
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-methyl 2-ethylsulfanylethylsulfanylmethanethioate?
The IUPAC name of O-methyl 2-ethylsulfanylethylsulfanylmethanethioate (CID 126992841) is O-methyl 2-ethylsulfanylethylsulfanylmethanethioate.
What is the SMILES notation for O-methyl 2-ethylsulfanylethylsulfanylmethanethioate?
The canonical SMILES for O-methyl 2-ethylsulfanylethylsulfanylmethanethioate is CCSCCSC(=S)OC.
What is the InChIKey of O-methyl 2-ethylsulfanylethylsulfanylmethanethioate?
The InChIKey is KKEUNQMSVOSFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS3/c1-3-9-4-5-10-6(8)7-2/h3-5H2,1-2H3.
What are the key properties of O-methyl 2-ethylsulfanylethylsulfanylmethanethioate?
O-methyl 2-ethylsulfanylethylsulfanylmethanethioate has a molecular weight of 196.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-ethylsulfanylethylsulfanylmethanethioate is sourced from PubChem (CID 126992841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).