O-butyl ethylsulfanylmethanethioate

C7H14OS2 — CID 14046255

IUPACO-butyl ethylsulfanylmethanethioate
SMILESCCCCOC(=S)SCC
InChIInChI=1S/C7H14OS2/c1-3-5-6-8-7(9)10-4-2/h3-6H2,1-2H3
InChIKeyMUGUGDKKSCZSGM-UHFFFAOYSA-N
MW178.32 g/mol
LogP2.84
Rot. Bonds4

About O-butyl ethylsulfanylmethanethioate

O-butyl ethylsulfanylmethanethioate (PubChem CID 14046255) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is O-butyl ethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-butyl ethylsulfanylmethanethioate
PubChem CID14046255
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC NameO-butyl ethylsulfanylmethanethioate
SMILESCCCCOC(=S)SCC
InChIInChI=1S/C7H14OS2/c1-3-5-6-8-7(9)10-4-2/h3-6H2,1-2H3
InChIKeyMUGUGDKKSCZSGM-UHFFFAOYSA-N
XLogP2.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butyl ethylsulfanylmethanethioate?
The IUPAC name of O-butyl ethylsulfanylmethanethioate (CID 14046255) is O-butyl ethylsulfanylmethanethioate.
What is the SMILES notation for O-butyl ethylsulfanylmethanethioate?
The canonical SMILES for O-butyl ethylsulfanylmethanethioate is CCCCOC(=S)SCC.
What is the InChIKey of O-butyl ethylsulfanylmethanethioate?
The InChIKey is MUGUGDKKSCZSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-3-5-6-8-7(9)10-4-2/h3-6H2,1-2H3.
What are the key properties of O-butyl ethylsulfanylmethanethioate?
O-butyl ethylsulfanylmethanethioate has a molecular weight of 178.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl ethylsulfanylmethanethioate is sourced from PubChem (CID 14046255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).