O-ethyl [2-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanethioate

C10H10F3NOS2 — CID 139269642

IUPACO-ethyl [2-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanethioate
SMILESCCOC(=S)SCc1cccnc1C(F)(F)F
InChIInChI=1S/C10H10F3NOS2/c1-2-15-9(16)17-6-7-4-3-5-14-8(7)10(11,12)13/h3-5H,2,6H2,1H3
InChIKeyUMCSAZCSNTWRPM-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.65
Rot. Bonds3

About O-ethyl [2-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanethioate

O-ethyl [2-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanethioate (PubChem CID 139269642) has the molecular formula C10H10F3NOS2 and a molecular weight of 281.32 g/mol. Its IUPAC name is O-ethyl [2-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [2-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanethioate
PubChem CID139269642
Molecular FormulaC10H10F3NOS2
Molecular Weight281.32 g/mol
Exact Mass281.02
IUPAC NameO-ethyl [2-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanethioate
SMILESCCOC(=S)SCc1cccnc1C(F)(F)F
InChIInChI=1S/C10H10F3NOS2/c1-2-15-9(16)17-6-7-4-3-5-14-8(7)10(11,12)13/h3-5H,2,6H2,1H3
InChIKeyUMCSAZCSNTWRPM-UHFFFAOYSA-N
XLogP3.65
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanethioate?
The IUPAC name of O-ethyl [2-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanethioate (CID 139269642) is O-ethyl [2-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl [2-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanethioate?
The canonical SMILES for O-ethyl [2-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanethioate is CCOC(=S)SCc1cccnc1C(F)(F)F.
What is the InChIKey of O-ethyl [2-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanethioate?
The InChIKey is UMCSAZCSNTWRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NOS2/c1-2-15-9(16)17-6-7-4-3-5-14-8(7)10(11,12)13/h3-5H,2,6H2,1H3.
What are the key properties of O-ethyl [2-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanethioate?
O-ethyl [2-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanethioate has a molecular weight of 281.32 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [2-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanethioate is sourced from PubChem (CID 139269642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).