3-(2-methylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane

C8H12F6O5S3 — CID 126660358

IUPAC3-(2-methylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane
SMILESCSCCOCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F6O5S3/c1-20-5-4-19-3-2-6(21(15,16)7(9,10)11)22(17,18)8(12,13)14/h6H,2-5H2,1H3
InChIKeyUTFLZKXPZDSLNM-UHFFFAOYSA-N
MW398.37 g/mol
LogP1.95
Rot. Bonds8

About 3-(2-methylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane

3-(2-methylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane (PubChem CID 126660358) has the molecular formula C8H12F6O5S3 and a molecular weight of 398.37 g/mol. Its IUPAC name is 3-(2-methylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane.

Molecular Properties

Compound Name3-(2-methylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane
PubChem CID126660358
Molecular FormulaC8H12F6O5S3
Molecular Weight398.37 g/mol
Exact Mass397.98
IUPAC Name3-(2-methylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane
SMILESCSCCOCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F6O5S3/c1-20-5-4-19-3-2-6(21(15,16)7(9,10)11)22(17,18)8(12,13)14/h6H,2-5H2,1H3
InChIKeyUTFLZKXPZDSLNM-UHFFFAOYSA-N
XLogP1.95
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2-methylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane 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 3-(2-methylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane?
The IUPAC name of 3-(2-methylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane (CID 126660358) is 3-(2-methylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane.
What is the SMILES notation for 3-(2-methylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane?
The canonical SMILES for 3-(2-methylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane is CSCCOCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(2-methylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane?
The InChIKey is UTFLZKXPZDSLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6O5S3/c1-20-5-4-19-3-2-6(21(15,16)7(9,10)11)22(17,18)8(12,13)14/h6H,2-5H2,1H3.
What are the key properties of 3-(2-methylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane?
3-(2-methylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane has a molecular weight of 398.37 g/mol, XLogP of 1.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylethoxy)-1,1-bis(trifluoromethylsulfonyl)propane is sourced from PubChem (CID 126660358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).