S-ethyl 3-ethylsulfonylpropanethioate

C7H14O3S2 — CID 20544804

IUPACS-ethyl 3-ethylsulfonylpropanethioate
SMILESCCSC(=O)CCS(=O)(=O)CC
InChIInChI=1S/C7H14O3S2/c1-3-11-7(8)5-6-12(9,10)4-2/h3-6H2,1-2H3
InChIKeyFROAPLOLNXCDLP-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.09
Rot. Bonds5

About S-ethyl 3-ethylsulfonylpropanethioate

S-ethyl 3-ethylsulfonylpropanethioate (PubChem CID 20544804) has the molecular formula C7H14O3S2 and a molecular weight of 210.32 g/mol. Its IUPAC name is S-ethyl 3-ethylsulfonylpropanethioate.

Molecular Properties

Compound NameS-ethyl 3-ethylsulfonylpropanethioate
PubChem CID20544804
Molecular FormulaC7H14O3S2
Molecular Weight210.32 g/mol
Exact Mass210.04
IUPAC NameS-ethyl 3-ethylsulfonylpropanethioate
SMILESCCSC(=O)CCS(=O)(=O)CC
InChIInChI=1S/C7H14O3S2/c1-3-11-7(8)5-6-12(9,10)4-2/h3-6H2,1-2H3
InChIKeyFROAPLOLNXCDLP-UHFFFAOYSA-N
XLogP1.09
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-ethylsulfonylpropanethioate?
The IUPAC name of S-ethyl 3-ethylsulfonylpropanethioate (CID 20544804) is S-ethyl 3-ethylsulfonylpropanethioate.
What is the SMILES notation for S-ethyl 3-ethylsulfonylpropanethioate?
The canonical SMILES for S-ethyl 3-ethylsulfonylpropanethioate is CCSC(=O)CCS(=O)(=O)CC.
What is the InChIKey of S-ethyl 3-ethylsulfonylpropanethioate?
The InChIKey is FROAPLOLNXCDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S2/c1-3-11-7(8)5-6-12(9,10)4-2/h3-6H2,1-2H3.
What are the key properties of S-ethyl 3-ethylsulfonylpropanethioate?
S-ethyl 3-ethylsulfonylpropanethioate has a molecular weight of 210.32 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-ethylsulfonylpropanethioate is sourced from PubChem (CID 20544804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).