5-ethoxy-2,2,4,4-tetramethylthiolane-3-thione

C10H18OS2 — CID 13149270

IUPAC5-ethoxy-2,2,4,4-tetramethylthiolane-3-thione
SMILESCCOC1SC(C)(C)C(=S)C1(C)C
InChIInChI=1S/C10H18OS2/c1-6-11-8-9(2,3)7(12)10(4,5)13-8/h8H,6H2,1-5H3
InChIKeyRJVTVRUHLKPEKG-UHFFFAOYSA-N
MW218.39 g/mol
LogP3.27
Rot. Bonds2

About 5-ethoxy-2,2,4,4-tetramethylthiolane-3-thione

5-ethoxy-2,2,4,4-tetramethylthiolane-3-thione (PubChem CID 13149270) has the molecular formula C10H18OS2 and a molecular weight of 218.39 g/mol. Its IUPAC name is 5-ethoxy-2,2,4,4-tetramethylthiolane-3-thione.

Molecular Properties

Compound Name5-ethoxy-2,2,4,4-tetramethylthiolane-3-thione
PubChem CID13149270
Molecular FormulaC10H18OS2
Molecular Weight218.39 g/mol
Exact Mass218.08
IUPAC Name5-ethoxy-2,2,4,4-tetramethylthiolane-3-thione
SMILESCCOC1SC(C)(C)C(=S)C1(C)C
InChIInChI=1S/C10H18OS2/c1-6-11-8-9(2,3)7(12)10(4,5)13-8/h8H,6H2,1-5H3
InChIKeyRJVTVRUHLKPEKG-UHFFFAOYSA-N
XLogP3.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2,2,4,4-tetramethylthiolane-3-thione?
The IUPAC name of 5-ethoxy-2,2,4,4-tetramethylthiolane-3-thione (CID 13149270) is 5-ethoxy-2,2,4,4-tetramethylthiolane-3-thione.
What is the SMILES notation for 5-ethoxy-2,2,4,4-tetramethylthiolane-3-thione?
The canonical SMILES for 5-ethoxy-2,2,4,4-tetramethylthiolane-3-thione is CCOC1SC(C)(C)C(=S)C1(C)C.
What is the InChIKey of 5-ethoxy-2,2,4,4-tetramethylthiolane-3-thione?
The InChIKey is RJVTVRUHLKPEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS2/c1-6-11-8-9(2,3)7(12)10(4,5)13-8/h8H,6H2,1-5H3.
What are the key properties of 5-ethoxy-2,2,4,4-tetramethylthiolane-3-thione?
5-ethoxy-2,2,4,4-tetramethylthiolane-3-thione has a molecular weight of 218.39 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2,2,4,4-tetramethylthiolane-3-thione is sourced from PubChem (CID 13149270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).