3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanethioamide

C9H16F3NOS — CID 103369173

IUPAC3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanethioamide
SMILESCC(C)C(C)OCC(C(N)=S)C(F)(F)F
InChIInChI=1S/C9H16F3NOS/c1-5(2)6(3)14-4-7(8(13)15)9(10,11)12/h5-7H,4H2,1-3H3,(H2,13,15)
InChIKeyOZMZNYKMVLSYCE-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.51
Rot. Bonds5

About 3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanethioamide

3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanethioamide (PubChem CID 103369173) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanethioamide
PubChem CID103369173
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC Name3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanethioamide
SMILESCC(C)C(C)OCC(C(N)=S)C(F)(F)F
InChIInChI=1S/C9H16F3NOS/c1-5(2)6(3)14-4-7(8(13)15)9(10,11)12/h5-7H,4H2,1-3H3,(H2,13,15)
InChIKeyOZMZNYKMVLSYCE-UHFFFAOYSA-N
XLogP2.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanethioamide (CID 103369173) is 3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanethioamide is CC(C)C(C)OCC(C(N)=S)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanethioamide?
The InChIKey is OZMZNYKMVLSYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NOS/c1-5(2)6(3)14-4-7(8(13)15)9(10,11)12/h5-7H,4H2,1-3H3,(H2,13,15).
What are the key properties of 3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanethioamide?
3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanethioamide has a molecular weight of 243.29 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanethioamide is sourced from PubChem (CID 103369173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).