11-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]undecane-1-thiol

C20H39F3O4S — CID 101457918

IUPAC11-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]undecane-1-thiol
SMILESFC(F)(F)CCOCCOCCOCCOCCCCCCCCCCCS
InChIInChI=1S/C20H39F3O4S/c21-20(22,23)10-12-25-14-16-27-18-17-26-15-13-24-11-8-6-4-2-1-3-5-7-9-19-28/h28H,1-19H2
InChIKeyCKVRLVWCOBIUKM-UHFFFAOYSA-N
MW432.59 g/mol
LogP5.45
Rot. Bonds22

About 11-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]undecane-1-thiol

11-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]undecane-1-thiol (PubChem CID 101457918) has the molecular formula C20H39F3O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is 11-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]undecane-1-thiol.

Molecular Properties

Compound Name11-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]undecane-1-thiol
PubChem CID101457918
Molecular FormulaC20H39F3O4S
Molecular Weight432.59 g/mol
Exact Mass432.25
IUPAC Name11-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]undecane-1-thiol
SMILESFC(F)(F)CCOCCOCCOCCOCCCCCCCCCCCS
InChIInChI=1S/C20H39F3O4S/c21-20(22,23)10-12-25-14-16-27-18-17-26-15-13-24-11-8-6-4-2-1-3-5-7-9-19-28/h28H,1-19H2
InChIKeyCKVRLVWCOBIUKM-UHFFFAOYSA-N
XLogP5.45
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 11-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]undecane-1-thiol with MolForge

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

Launch Full Analysis

Related Compounds

9-(2,2,2-trifluoroethoxy)nonane-1-thiol
CID 71363525
1-butoxy-5-(3,3,3-trifluoropropoxy)pentane
CID 59366555
3-(17,17,17-trifluoroheptadecoxy)propan-1-ol
CID 162744639
1,1,1-trifluoro-4-(4,4,4-trifluorobutoxy)butane
CID 22483429
9-[2-(3-methoxypropoxy)ethoxy]nonane-1-thiol
CID 103176254
2-(6-sulfanylhexoxy)ethanol
CID 88540112
1-(4,4,4-trifluorobutoxy)heptane
CID 54323453
11-(2-prop-2-enoxyethoxy)undecane-1-thiol
CID 59422673
9-(4,4,4-trifluorobutoxy)nonan-1-ol
CID 22407961
N-tert-butyl-4-(3,3,3-trifluoropropoxy)butan-1-amine
CID 82958390
N-ethyl-4-(3,3,3-trifluoropropoxy)butan-1-amine
CID 82958004
N-methyl-3-(3,3,3-trifluoropropoxy)propan-1-amine
CID 82956013

Frequently Asked Questions

What is the IUPAC name of 11-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]undecane-1-thiol?
The IUPAC name of 11-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]undecane-1-thiol (CID 101457918) is 11-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]undecane-1-thiol.
What is the SMILES notation for 11-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]undecane-1-thiol?
The canonical SMILES for 11-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]undecane-1-thiol is FC(F)(F)CCOCCOCCOCCOCCCCCCCCCCCS.
What is the InChIKey of 11-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]undecane-1-thiol?
The InChIKey is CKVRLVWCOBIUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39F3O4S/c21-20(22,23)10-12-25-14-16-27-18-17-26-15-13-24-11-8-6-4-2-1-3-5-7-9-19-28/h28H,1-19H2.
What are the key properties of 11-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]undecane-1-thiol?
11-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]undecane-1-thiol has a molecular weight of 432.59 g/mol, XLogP of 5.45, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]undecane-1-thiol is sourced from PubChem (CID 101457918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).