2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanethioamide

C8H14F3NOS — CID 65249067

IUPAC2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanethioamide
SMILESCC(C)(CCOCC(F)(F)F)C(N)=S
InChIInChI=1S/C8H14F3NOS/c1-7(2,6(12)14)3-4-13-5-8(9,10)11/h3-5H2,1-2H3,(H2,12,14)
InChIKeyUCWDPSQZBXRZTE-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.27
Rot. Bonds5

About 2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanethioamide

2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanethioamide (PubChem CID 65249067) has the molecular formula C8H14F3NOS and a molecular weight of 229.27 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanethioamide
PubChem CID65249067
Molecular FormulaC8H14F3NOS
Molecular Weight229.27 g/mol
Exact Mass229.07
IUPAC Name2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanethioamide
SMILESCC(C)(CCOCC(F)(F)F)C(N)=S
InChIInChI=1S/C8H14F3NOS/c1-7(2,6(12)14)3-4-13-5-8(9,10)11/h3-5H2,1-2H3,(H2,12,14)
InChIKeyUCWDPSQZBXRZTE-UHFFFAOYSA-N
XLogP2.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.27
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

4-(3,3-dimethylbutoxy)-2,2-dimethylbutanethioamide
CID 66234741
2-(3,3,3-trifluoropropoxy)ethanethioamide
CID 82956456
2,2-dimethyl-6-(2,2,2-trifluoroethoxy)hexanimidamide
CID 106712308
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208340
1,1,1-trifluoro-2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethane
CID 87282326
2,2-difluoro-1-[2-(2,2,2-trifluoroethoxy)ethoxy]propane
CID 175613997
2-carbamothioyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentanamide
CID 63828492
2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide
CID 65247944
4-(4,4-dimethylcyclohexyl)oxy-2,2-dimethylbutanethioamide
CID 114341120
2-(2,2,2-trifluoroethoxy)ethanamine
CID 2060297
3-(chloromethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)pentane
CID 66036764
2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid
CID 82788319

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanethioamide?
The IUPAC name of 2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanethioamide (CID 65249067) is 2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanethioamide is CC(C)(CCOCC(F)(F)F)C(N)=S.
What is the InChIKey of 2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanethioamide?
The InChIKey is UCWDPSQZBXRZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NOS/c1-7(2,6(12)14)3-4-13-5-8(9,10)11/h3-5H2,1-2H3,(H2,12,14).
What are the key properties of 2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanethioamide?
2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanethioamide has a molecular weight of 229.27 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanethioamide is sourced from PubChem (CID 65249067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).