1-butoxy-6-(3,3,3-trifluoropropylsulfanyl)hexane

C13H25F3OS — CID 59366551

IUPAC1-butoxy-6-(3,3,3-trifluoropropylsulfanyl)hexane
SMILESCCCCOCCCCCCSCCC(F)(F)F
InChIInChI=1S/C13H25F3OS/c1-2-3-9-17-10-6-4-5-7-11-18-12-8-13(14,15)16/h2-12H2,1H3
InChIKeyIEHPJGSXXGFXHF-UHFFFAOYSA-N
MW286.40 g/mol
LogP5.05
Rot. Bonds12

About 1-butoxy-6-(3,3,3-trifluoropropylsulfanyl)hexane

1-butoxy-6-(3,3,3-trifluoropropylsulfanyl)hexane (PubChem CID 59366551) has the molecular formula C13H25F3OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-butoxy-6-(3,3,3-trifluoropropylsulfanyl)hexane.

Molecular Properties

Compound Name1-butoxy-6-(3,3,3-trifluoropropylsulfanyl)hexane
PubChem CID59366551
Molecular FormulaC13H25F3OS
Molecular Weight286.40 g/mol
Exact Mass286.16
IUPAC Name1-butoxy-6-(3,3,3-trifluoropropylsulfanyl)hexane
SMILESCCCCOCCCCCCSCCC(F)(F)F
InChIInChI=1S/C13H25F3OS/c1-2-3-9-17-10-6-4-5-7-11-18-12-8-13(14,15)16/h2-12H2,1H3
InChIKeyIEHPJGSXXGFXHF-UHFFFAOYSA-N
XLogP5.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.40
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butoxy-6-(3,3,3-trifluoropropylsulfanyl)hexane 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

1-butoxy-5-(3,3,3-trifluoropropoxy)pentane
CID 59366555
1-(4,4,4-trifluorobutoxy)heptane
CID 54323453
1-[2-[3-[6-[2-[3-[6-[2-[3-[6-[2-[3-[6-[2-[3-[6-[2-[3-[6-[2-(3-pentylsulfanylpropoxy)ethoxy]hexylsulfanyl]propoxy]ethoxy]hexylsulfanyl]propoxy]ethoxy]hexylsulfanyl]propoxy]ethoxy]hexylsulfanyl]propoxy]ethoxy]hexylsulfanyl]propoxy]ethoxy]hexylsulfanyl]propoxy]ethoxy]-6-[3-(2-propoxyethoxy)propylsulfanyl]hexane
CID 157087249
1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane
CID 175705255
1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane
CID 57178189
1-[2-[2-[2-(2-butylsulfanylethoxy)ethoxy]ethoxy]ethoxy]butane
CID 4194759
1-[3-[2,2-bis(3-octadecylsulfanylpropoxymethyl)butoxy]propylsulfanyl]octadecane
CID 57275157
1-butoxydotriacontane
CID 91693232
1-butoxybutane;1-octadecoxyoctadecane
CID 174669460
1,10-bis(2-butoxyethoxy)decane
CID 90257337
12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane
CID 162744342
ethane;1-(2,2,2-trifluoroethoxy)butane
CID 170752039

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-6-(3,3,3-trifluoropropylsulfanyl)hexane?
The IUPAC name of 1-butoxy-6-(3,3,3-trifluoropropylsulfanyl)hexane (CID 59366551) is 1-butoxy-6-(3,3,3-trifluoropropylsulfanyl)hexane.
What is the SMILES notation for 1-butoxy-6-(3,3,3-trifluoropropylsulfanyl)hexane?
The canonical SMILES for 1-butoxy-6-(3,3,3-trifluoropropylsulfanyl)hexane is CCCCOCCCCCCSCCC(F)(F)F.
What is the InChIKey of 1-butoxy-6-(3,3,3-trifluoropropylsulfanyl)hexane?
The InChIKey is IEHPJGSXXGFXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3OS/c1-2-3-9-17-10-6-4-5-7-11-18-12-8-13(14,15)16/h2-12H2,1H3.
What are the key properties of 1-butoxy-6-(3,3,3-trifluoropropylsulfanyl)hexane?
1-butoxy-6-(3,3,3-trifluoropropylsulfanyl)hexane has a molecular weight of 286.40 g/mol, XLogP of 5.05, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-6-(3,3,3-trifluoropropylsulfanyl)hexane is sourced from PubChem (CID 59366551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).