S-ethyl 3-ethylsulfanylpropanethioate

C7H14OS2 — CID 14948084

IUPACS-ethyl 3-ethylsulfanylpropanethioate
SMILESCCSCCC(=O)SCC
InChIInChI=1S/C7H14OS2/c1-3-9-6-5-7(8)10-4-2/h3-6H2,1-2H3
InChIKeyJEHZUHNPBVBDKE-UHFFFAOYSA-N
MW178.32 g/mol
LogP2.41
Rot. Bonds5

About S-ethyl 3-ethylsulfanylpropanethioate

S-ethyl 3-ethylsulfanylpropanethioate (PubChem CID 14948084) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is S-ethyl 3-ethylsulfanylpropanethioate.

Molecular Properties

Compound NameS-ethyl 3-ethylsulfanylpropanethioate
PubChem CID14948084
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC NameS-ethyl 3-ethylsulfanylpropanethioate
SMILESCCSCCC(=O)SCC
InChIInChI=1S/C7H14OS2/c1-3-9-6-5-7(8)10-4-2/h3-6H2,1-2H3
InChIKeyJEHZUHNPBVBDKE-UHFFFAOYSA-N
XLogP2.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-ethylsulfanylpropanethioate?
The IUPAC name of S-ethyl 3-ethylsulfanylpropanethioate (CID 14948084) is S-ethyl 3-ethylsulfanylpropanethioate.
What is the SMILES notation for S-ethyl 3-ethylsulfanylpropanethioate?
The canonical SMILES for S-ethyl 3-ethylsulfanylpropanethioate is CCSCCC(=O)SCC.
What is the InChIKey of S-ethyl 3-ethylsulfanylpropanethioate?
The InChIKey is JEHZUHNPBVBDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-3-9-6-5-7(8)10-4-2/h3-6H2,1-2H3.
What are the key properties of S-ethyl 3-ethylsulfanylpropanethioate?
S-ethyl 3-ethylsulfanylpropanethioate has a molecular weight of 178.32 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-ethylsulfanylpropanethioate is sourced from PubChem (CID 14948084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).