O-octadecyl trifluoromethylsulfanylmethanethioate

C20H37F3OS2 — CID 102114582

IUPACO-octadecyl trifluoromethylsulfanylmethanethioate
SMILESCCCCCCCCCCCCCCCCCCOC(=S)SC(F)(F)F
InChIInChI=1S/C20H37F3OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19(25)26-20(21,22)23/h2-18H2,1H3
InChIKeyCJRBPWPZSUQBKK-UHFFFAOYSA-N
MW414.64 g/mol
LogP8.80
Rot. Bonds17

About O-octadecyl trifluoromethylsulfanylmethanethioate

O-octadecyl trifluoromethylsulfanylmethanethioate (PubChem CID 102114582) has the molecular formula C20H37F3OS2 and a molecular weight of 414.64 g/mol. Its IUPAC name is O-octadecyl trifluoromethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-octadecyl trifluoromethylsulfanylmethanethioate
PubChem CID102114582
Molecular FormulaC20H37F3OS2
Molecular Weight414.64 g/mol
Exact Mass414.22
IUPAC NameO-octadecyl trifluoromethylsulfanylmethanethioate
SMILESCCCCCCCCCCCCCCCCCCOC(=S)SC(F)(F)F
InChIInChI=1S/C20H37F3OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19(25)26-20(21,22)23/h2-18H2,1H3
InChIKeyCJRBPWPZSUQBKK-UHFFFAOYSA-N
XLogP8.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.64
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-octadecyl trifluoromethylsulfanylmethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of O-octadecyl trifluoromethylsulfanylmethanethioate?
The IUPAC name of O-octadecyl trifluoromethylsulfanylmethanethioate (CID 102114582) is O-octadecyl trifluoromethylsulfanylmethanethioate.
What is the SMILES notation for O-octadecyl trifluoromethylsulfanylmethanethioate?
The canonical SMILES for O-octadecyl trifluoromethylsulfanylmethanethioate is CCCCCCCCCCCCCCCCCCOC(=S)SC(F)(F)F.
What is the InChIKey of O-octadecyl trifluoromethylsulfanylmethanethioate?
The InChIKey is CJRBPWPZSUQBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37F3OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19(25)26-20(21,22)23/h2-18H2,1H3.
What are the key properties of O-octadecyl trifluoromethylsulfanylmethanethioate?
O-octadecyl trifluoromethylsulfanylmethanethioate has a molecular weight of 414.64 g/mol, XLogP of 8.80, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-octadecyl trifluoromethylsulfanylmethanethioate is sourced from PubChem (CID 102114582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).