O-(2-phenylethyl) trifluoromethylsulfanylmethanethioate

C10H9F3OS2 — CID 11459805

IUPACO-(2-phenylethyl) trifluoromethylsulfanylmethanethioate
SMILESFC(F)(F)SC(=S)OCCc1ccccc1
InChIInChI=1S/C10H9F3OS2/c11-10(12,13)16-9(15)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyPNMJFKQOMSUJME-UHFFFAOYSA-N
MW266.31 g/mol
LogP3.78
Rot. Bonds3

About O-(2-phenylethyl) trifluoromethylsulfanylmethanethioate

O-(2-phenylethyl) trifluoromethylsulfanylmethanethioate (PubChem CID 11459805) has the molecular formula C10H9F3OS2 and a molecular weight of 266.31 g/mol. Its IUPAC name is O-(2-phenylethyl) trifluoromethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-phenylethyl) trifluoromethylsulfanylmethanethioate
PubChem CID11459805
Molecular FormulaC10H9F3OS2
Molecular Weight266.31 g/mol
Exact Mass266.00
IUPAC NameO-(2-phenylethyl) trifluoromethylsulfanylmethanethioate
SMILESFC(F)(F)SC(=S)OCCc1ccccc1
InChIInChI=1S/C10H9F3OS2/c11-10(12,13)16-9(15)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyPNMJFKQOMSUJME-UHFFFAOYSA-N
XLogP3.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 53.78
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-(2-phenylethyl) trifluoromethylsulfanylmethanethioate?
The IUPAC name of O-(2-phenylethyl) trifluoromethylsulfanylmethanethioate (CID 11459805) is O-(2-phenylethyl) trifluoromethylsulfanylmethanethioate.
What is the SMILES notation for O-(2-phenylethyl) trifluoromethylsulfanylmethanethioate?
The canonical SMILES for O-(2-phenylethyl) trifluoromethylsulfanylmethanethioate is FC(F)(F)SC(=S)OCCc1ccccc1.
What is the InChIKey of O-(2-phenylethyl) trifluoromethylsulfanylmethanethioate?
The InChIKey is PNMJFKQOMSUJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3OS2/c11-10(12,13)16-9(15)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of O-(2-phenylethyl) trifluoromethylsulfanylmethanethioate?
O-(2-phenylethyl) trifluoromethylsulfanylmethanethioate has a molecular weight of 266.31 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-phenylethyl) trifluoromethylsulfanylmethanethioate is sourced from PubChem (CID 11459805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).