5-[4-(trifluoromethyl)phenoxy]pentanethioamide

C12H14F3NOS — CID 54966496

IUPAC5-[4-(trifluoromethyl)phenoxy]pentanethioamide
SMILESNC(=S)CCCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)9-4-6-10(7-5-9)17-8-2-1-3-11(16)18/h4-7H,1-3,8H2,(H2,16,18)
InChIKeyUQKUCQZTDGGACS-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.54
Rot. Bonds6

About 5-[4-(trifluoromethyl)phenoxy]pentanethioamide

5-[4-(trifluoromethyl)phenoxy]pentanethioamide (PubChem CID 54966496) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenoxy]pentanethioamide.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenoxy]pentanethioamide
PubChem CID54966496
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC Name5-[4-(trifluoromethyl)phenoxy]pentanethioamide
SMILESNC(=S)CCCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)9-4-6-10(7-5-9)17-8-2-1-3-11(16)18/h4-7H,1-3,8H2,(H2,16,18)
InChIKeyUQKUCQZTDGGACS-UHFFFAOYSA-N
XLogP3.54
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(trifluoromethyl)phenoxy]pentanimidamide
CID 54966069
5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide
CID 102747160
4-(4-fluorophenoxy)butanethioamide
CID 24702572
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328
1-(3-iodopropoxy)-4-(trifluoromethyl)benzene
CID 148798788
(2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride
CID 87876037
5-(4-butan-2-ylphenoxy)pentanethioamide
CID 107664949
2-methyl-3-[4-(trifluoromethyl)phenoxy]propanethioamide
CID 43175370
4-(4-propan-2-ylphenoxy)butanethioamide
CID 24692673
2-methyl-4-[4-(trifluoromethyl)phenoxy]butan-2-ol
CID 79361565
N-ethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-amine
CID 55073008

Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)phenoxy]pentanethioamide?
The IUPAC name of 5-[4-(trifluoromethyl)phenoxy]pentanethioamide (CID 54966496) is 5-[4-(trifluoromethyl)phenoxy]pentanethioamide.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenoxy]pentanethioamide?
The canonical SMILES for 5-[4-(trifluoromethyl)phenoxy]pentanethioamide is NC(=S)CCCCOc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[4-(trifluoromethyl)phenoxy]pentanethioamide?
The InChIKey is UQKUCQZTDGGACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NOS/c13-12(14,15)9-4-6-10(7-5-9)17-8-2-1-3-11(16)18/h4-7H,1-3,8H2,(H2,16,18).
What are the key properties of 5-[4-(trifluoromethyl)phenoxy]pentanethioamide?
5-[4-(trifluoromethyl)phenoxy]pentanethioamide has a molecular weight of 277.31 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)phenoxy]pentanethioamide is sourced from PubChem (CID 54966496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).