O-ethyl 2-methylpropylsulfanylmethanethioate

C7H14OS2 — CID 121263301

IUPACO-ethyl 2-methylpropylsulfanylmethanethioate
SMILESCCOC(=S)SCC(C)C
InChIInChI=1S/C7H14OS2/c1-4-8-7(9)10-5-6(2)3/h6H,4-5H2,1-3H3
InChIKeyPPRDGWLWJHLBRI-UHFFFAOYSA-N
MW178.32 g/mol
LogP2.70
Rot. Bonds3

About O-ethyl 2-methylpropylsulfanylmethanethioate

O-ethyl 2-methylpropylsulfanylmethanethioate (PubChem CID 121263301) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is O-ethyl 2-methylpropylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl 2-methylpropylsulfanylmethanethioate
PubChem CID121263301
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC NameO-ethyl 2-methylpropylsulfanylmethanethioate
SMILESCCOC(=S)SCC(C)C
InChIInChI=1S/C7H14OS2/c1-4-8-7(9)10-5-6(2)3/h6H,4-5H2,1-3H3
InChIKeyPPRDGWLWJHLBRI-UHFFFAOYSA-N
XLogP2.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-methylpropylsulfanylmethanethioate?
The IUPAC name of O-ethyl 2-methylpropylsulfanylmethanethioate (CID 121263301) is O-ethyl 2-methylpropylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl 2-methylpropylsulfanylmethanethioate?
The canonical SMILES for O-ethyl 2-methylpropylsulfanylmethanethioate is CCOC(=S)SCC(C)C.
What is the InChIKey of O-ethyl 2-methylpropylsulfanylmethanethioate?
The InChIKey is PPRDGWLWJHLBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-4-8-7(9)10-5-6(2)3/h6H,4-5H2,1-3H3.
What are the key properties of O-ethyl 2-methylpropylsulfanylmethanethioate?
O-ethyl 2-methylpropylsulfanylmethanethioate has a molecular weight of 178.32 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-methylpropylsulfanylmethanethioate is sourced from PubChem (CID 121263301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).