2-(2,2-difluoroethoxymethyl)-3,3,3-trifluoropropanethioamide

C6H8F5NOS — CID 103369179

IUPAC2-(2,2-difluoroethoxymethyl)-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(COCC(F)F)C(F)(F)F
InChIInChI=1S/C6H8F5NOS/c7-4(8)2-13-1-3(5(12)14)6(9,10)11/h3-4H,1-2H2,(H2,12,14)
InChIKeyPCZNXNITRAWVBB-UHFFFAOYSA-N
MW237.19 g/mol
LogP1.73
Rot. Bonds5

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

2-(2,2-difluoroethoxymethyl)-3,3,3-trifluoropropanethioamide (PubChem CID 103369179) has the molecular formula C6H8F5NOS and a molecular weight of 237.19 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxymethyl)-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-(2,2-difluoroethoxymethyl)-3,3,3-trifluoropropanethioamide
PubChem CID103369179
Molecular FormulaC6H8F5NOS
Molecular Weight237.19 g/mol
Exact Mass237.02
IUPAC Name2-(2,2-difluoroethoxymethyl)-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(COCC(F)F)C(F)(F)F
InChIInChI=1S/C6H8F5NOS/c7-4(8)2-13-1-3(5(12)14)6(9,10)11/h3-4H,1-2H2,(H2,12,14)
InChIKeyPCZNXNITRAWVBB-UHFFFAOYSA-N
XLogP1.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 51.73
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 2-(2,2-difluoroethoxymethyl)-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-(2,2-difluoroethoxymethyl)-3,3,3-trifluoropropanethioamide (CID 103369179) is 2-(2,2-difluoroethoxymethyl)-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-(2,2-difluoroethoxymethyl)-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-(2,2-difluoroethoxymethyl)-3,3,3-trifluoropropanethioamide is NC(=S)C(COCC(F)F)C(F)(F)F.
What is the InChIKey of 2-(2,2-difluoroethoxymethyl)-3,3,3-trifluoropropanethioamide?
The InChIKey is PCZNXNITRAWVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F5NOS/c7-4(8)2-13-1-3(5(12)14)6(9,10)11/h3-4H,1-2H2,(H2,12,14).
What are the key properties of 2-(2,2-difluoroethoxymethyl)-3,3,3-trifluoropropanethioamide?
2-(2,2-difluoroethoxymethyl)-3,3,3-trifluoropropanethioamide has a molecular weight of 237.19 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxymethyl)-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103369179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).