O-ethyl cyclohepta-2,4,6-trien-1-ylsulfanylmethanethioate

C10H12OS2 — CID 100954562

IUPACO-ethyl cyclohepta-2,4,6-trien-1-ylsulfanylmethanethioate
SMILESCCOC(=S)SC1C=CC=CC=C1
InChIInChI=1S/C10H12OS2/c1-2-11-10(12)13-9-7-5-3-4-6-8-9/h3-9H,2H2,1H3
InChIKeyLQDGRLBZHCVZGI-UHFFFAOYSA-N
MW212.34 g/mol
LogP3.09
Rot. Bonds2

About O-ethyl cyclohepta-2,4,6-trien-1-ylsulfanylmethanethioate

O-ethyl cyclohepta-2,4,6-trien-1-ylsulfanylmethanethioate (PubChem CID 100954562) has the molecular formula C10H12OS2 and a molecular weight of 212.34 g/mol. Its IUPAC name is O-ethyl cyclohepta-2,4,6-trien-1-ylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl cyclohepta-2,4,6-trien-1-ylsulfanylmethanethioate
PubChem CID100954562
Molecular FormulaC10H12OS2
Molecular Weight212.34 g/mol
Exact Mass212.03
IUPAC NameO-ethyl cyclohepta-2,4,6-trien-1-ylsulfanylmethanethioate
SMILESCCOC(=S)SC1C=CC=CC=C1
InChIInChI=1S/C10H12OS2/c1-2-11-10(12)13-9-7-5-3-4-6-8-9/h3-9H,2H2,1H3
InChIKeyLQDGRLBZHCVZGI-UHFFFAOYSA-N
XLogP3.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 53.09
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 cyclohepta-2,4,6-trien-1-ylsulfanylmethanethioate?
The IUPAC name of O-ethyl cyclohepta-2,4,6-trien-1-ylsulfanylmethanethioate (CID 100954562) is O-ethyl cyclohepta-2,4,6-trien-1-ylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl cyclohepta-2,4,6-trien-1-ylsulfanylmethanethioate?
The canonical SMILES for O-ethyl cyclohepta-2,4,6-trien-1-ylsulfanylmethanethioate is CCOC(=S)SC1C=CC=CC=C1.
What is the InChIKey of O-ethyl cyclohepta-2,4,6-trien-1-ylsulfanylmethanethioate?
The InChIKey is LQDGRLBZHCVZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS2/c1-2-11-10(12)13-9-7-5-3-4-6-8-9/h3-9H,2H2,1H3.
What are the key properties of O-ethyl cyclohepta-2,4,6-trien-1-ylsulfanylmethanethioate?
O-ethyl cyclohepta-2,4,6-trien-1-ylsulfanylmethanethioate has a molecular weight of 212.34 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl cyclohepta-2,4,6-trien-1-ylsulfanylmethanethioate is sourced from PubChem (CID 100954562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).