2,4-dimethyl-5-[6-(trifluoromethylsulfanyl)hexoxy]benzenethiol

C15H21F3OS2 — CID 118316974

IUPAC2,4-dimethyl-5-[6-(trifluoromethylsulfanyl)hexoxy]benzenethiol
SMILESCc1cc(C)c(OCCCCCCSC(F)(F)F)cc1S
InChIInChI=1S/C15H21F3OS2/c1-11-9-12(2)14(20)10-13(11)19-7-5-3-4-6-8-21-15(16,17)18/h9-10,20H,3-8H2,1-2H3
InChIKeyPPGRRAFKAGKWHG-UHFFFAOYSA-N
MW338.46 g/mol
LogP5.78
Rot. Bonds8

About 2,4-dimethyl-5-[6-(trifluoromethylsulfanyl)hexoxy]benzenethiol

2,4-dimethyl-5-[6-(trifluoromethylsulfanyl)hexoxy]benzenethiol (PubChem CID 118316974) has the molecular formula C15H21F3OS2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 2,4-dimethyl-5-[6-(trifluoromethylsulfanyl)hexoxy]benzenethiol.

Molecular Properties

Compound Name2,4-dimethyl-5-[6-(trifluoromethylsulfanyl)hexoxy]benzenethiol
PubChem CID118316974
Molecular FormulaC15H21F3OS2
Molecular Weight338.46 g/mol
Exact Mass338.10
IUPAC Name2,4-dimethyl-5-[6-(trifluoromethylsulfanyl)hexoxy]benzenethiol
SMILESCc1cc(C)c(OCCCCCCSC(F)(F)F)cc1S
InChIInChI=1S/C15H21F3OS2/c1-11-9-12(2)14(20)10-13(11)19-7-5-3-4-6-8-21-15(16,17)18/h9-10,20H,3-8H2,1-2H3
InChIKeyPPGRRAFKAGKWHG-UHFFFAOYSA-N
XLogP5.78
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.46
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[6-(trifluoromethylsulfanyl)hexoxy]benzenethiol?
The IUPAC name of 2,4-dimethyl-5-[6-(trifluoromethylsulfanyl)hexoxy]benzenethiol (CID 118316974) is 2,4-dimethyl-5-[6-(trifluoromethylsulfanyl)hexoxy]benzenethiol.
What is the SMILES notation for 2,4-dimethyl-5-[6-(trifluoromethylsulfanyl)hexoxy]benzenethiol?
The canonical SMILES for 2,4-dimethyl-5-[6-(trifluoromethylsulfanyl)hexoxy]benzenethiol is Cc1cc(C)c(OCCCCCCSC(F)(F)F)cc1S.
What is the InChIKey of 2,4-dimethyl-5-[6-(trifluoromethylsulfanyl)hexoxy]benzenethiol?
The InChIKey is PPGRRAFKAGKWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3OS2/c1-11-9-12(2)14(20)10-13(11)19-7-5-3-4-6-8-21-15(16,17)18/h9-10,20H,3-8H2,1-2H3.
What are the key properties of 2,4-dimethyl-5-[6-(trifluoromethylsulfanyl)hexoxy]benzenethiol?
2,4-dimethyl-5-[6-(trifluoromethylsulfanyl)hexoxy]benzenethiol has a molecular weight of 338.46 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[6-(trifluoromethylsulfanyl)hexoxy]benzenethiol is sourced from PubChem (CID 118316974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).