O-ethyl (2-chloro-6-fluorophenyl)methylsulfanylmethanethioate

C10H10ClFOS2 — CID 2804552

IUPACO-ethyl (2-chloro-6-fluorophenyl)methylsulfanylmethanethioate
SMILESCCOC(=S)SCc1c(F)cccc1Cl
InChIInChI=1S/C10H10ClFOS2/c1-2-13-10(14)15-6-7-8(11)4-3-5-9(7)12/h3-5H,2,6H2,1H3
InChIKeyMETJGLZOFJBTQG-UHFFFAOYSA-N
MW264.77 g/mol
LogP4.03
Rot. Bonds3

About O-ethyl (2-chloro-6-fluorophenyl)methylsulfanylmethanethioate

O-ethyl (2-chloro-6-fluorophenyl)methylsulfanylmethanethioate (PubChem CID 2804552) has the molecular formula C10H10ClFOS2 and a molecular weight of 264.77 g/mol. Its IUPAC name is O-ethyl (2-chloro-6-fluorophenyl)methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (2-chloro-6-fluorophenyl)methylsulfanylmethanethioate
PubChem CID2804552
Molecular FormulaC10H10ClFOS2
Molecular Weight264.77 g/mol
Exact Mass263.98
IUPAC NameO-ethyl (2-chloro-6-fluorophenyl)methylsulfanylmethanethioate
SMILESCCOC(=S)SCc1c(F)cccc1Cl
InChIInChI=1S/C10H10ClFOS2/c1-2-13-10(14)15-6-7-8(11)4-3-5-9(7)12/h3-5H,2,6H2,1H3
InChIKeyMETJGLZOFJBTQG-UHFFFAOYSA-N
XLogP4.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.77
LogP ≤ 54.03
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-chloro-6-fluorophenyl)methylsulfanylmethanethioate?
The IUPAC name of O-ethyl (2-chloro-6-fluorophenyl)methylsulfanylmethanethioate (CID 2804552) is O-ethyl (2-chloro-6-fluorophenyl)methylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl (2-chloro-6-fluorophenyl)methylsulfanylmethanethioate?
The canonical SMILES for O-ethyl (2-chloro-6-fluorophenyl)methylsulfanylmethanethioate is CCOC(=S)SCc1c(F)cccc1Cl.
What is the InChIKey of O-ethyl (2-chloro-6-fluorophenyl)methylsulfanylmethanethioate?
The InChIKey is METJGLZOFJBTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFOS2/c1-2-13-10(14)15-6-7-8(11)4-3-5-9(7)12/h3-5H,2,6H2,1H3.
What are the key properties of O-ethyl (2-chloro-6-fluorophenyl)methylsulfanylmethanethioate?
O-ethyl (2-chloro-6-fluorophenyl)methylsulfanylmethanethioate has a molecular weight of 264.77 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (2-chloro-6-fluorophenyl)methylsulfanylmethanethioate is sourced from PubChem (CID 2804552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).