2-(3,3-dimethylbutoxymethyl)-3,3,3-trifluoropropanethioamide

C10H18F3NOS — CID 103369167

IUPAC2-(3,3-dimethylbutoxymethyl)-3,3,3-trifluoropropanethioamide
SMILESCC(C)(C)CCOCC(C(N)=S)C(F)(F)F
InChIInChI=1S/C10H18F3NOS/c1-9(2,3)4-5-15-6-7(8(14)16)10(11,12)13/h7H,4-6H2,1-3H3,(H2,14,16)
InChIKeyBSTNPKBZFMYFQG-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.90
Rot. Bonds5

About 2-(3,3-dimethylbutoxymethyl)-3,3,3-trifluoropropanethioamide

2-(3,3-dimethylbutoxymethyl)-3,3,3-trifluoropropanethioamide (PubChem CID 103369167) has the molecular formula C10H18F3NOS and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-(3,3-dimethylbutoxymethyl)-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-(3,3-dimethylbutoxymethyl)-3,3,3-trifluoropropanethioamide
PubChem CID103369167
Molecular FormulaC10H18F3NOS
Molecular Weight257.32 g/mol
Exact Mass257.11
IUPAC Name2-(3,3-dimethylbutoxymethyl)-3,3,3-trifluoropropanethioamide
SMILESCC(C)(C)CCOCC(C(N)=S)C(F)(F)F
InChIInChI=1S/C10H18F3NOS/c1-9(2,3)4-5-15-6-7(8(14)16)10(11,12)13/h7H,4-6H2,1-3H3,(H2,14,16)
InChIKeyBSTNPKBZFMYFQG-UHFFFAOYSA-N
XLogP2.90
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutoxymethyl)-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-(3,3-dimethylbutoxymethyl)-3,3,3-trifluoropropanethioamide (CID 103369167) is 2-(3,3-dimethylbutoxymethyl)-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-(3,3-dimethylbutoxymethyl)-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-(3,3-dimethylbutoxymethyl)-3,3,3-trifluoropropanethioamide is CC(C)(C)CCOCC(C(N)=S)C(F)(F)F.
What is the InChIKey of 2-(3,3-dimethylbutoxymethyl)-3,3,3-trifluoropropanethioamide?
The InChIKey is BSTNPKBZFMYFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NOS/c1-9(2,3)4-5-15-6-7(8(14)16)10(11,12)13/h7H,4-6H2,1-3H3,(H2,14,16).
What are the key properties of 2-(3,3-dimethylbutoxymethyl)-3,3,3-trifluoropropanethioamide?
2-(3,3-dimethylbutoxymethyl)-3,3,3-trifluoropropanethioamide has a molecular weight of 257.32 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutoxymethyl)-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103369167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).