2-(2,2-difluoroethoxy)propanethioamide

C5H9F2NOS — CID 82003964

IUPAC2-(2,2-difluoroethoxy)propanethioamide
SMILESCC(OCC(F)F)C(N)=S
InChIInChI=1S/C5H9F2NOS/c1-3(5(8)10)9-2-4(6)7/h3-4H,2H2,1H3,(H2,8,10)
InChIKeyHHJKFVPKUVCRLE-UHFFFAOYSA-N
MW169.20 g/mol
LogP0.94
Rot. Bonds4

About 2-(2,2-difluoroethoxy)propanethioamide

2-(2,2-difluoroethoxy)propanethioamide (PubChem CID 82003964) has the molecular formula C5H9F2NOS and a molecular weight of 169.20 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)propanethioamide.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)propanethioamide
PubChem CID82003964
Molecular FormulaC5H9F2NOS
Molecular Weight169.20 g/mol
Exact Mass169.04
IUPAC Name2-(2,2-difluoroethoxy)propanethioamide
SMILESCC(OCC(F)F)C(N)=S
InChIInChI=1S/C5H9F2NOS/c1-3(5(8)10)9-2-4(6)7/h3-4H,2H2,1H3,(H2,8,10)
InChIKeyHHJKFVPKUVCRLE-UHFFFAOYSA-N
XLogP0.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyclopropylethoxy)propanethioamide
CID 106201781
1,1-difluoro-2-(1-fluoroethoxy)ethane
CID 20663736
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanethioamide
CID 104561989
2-(2,2-difluoroethoxy)butanamide
CID 82006448
2-(2,2-difluoroethoxymethyl)-3,3,3-trifluoropropanethioamide
CID 103369179
2,2-difluoroethyl 2-fluoropropanoate
CID 141498564
2,2-difluoroethyl 2-methylpropanoate
CID 87205519
N-[4-(aminomethyl)phenyl]-2-(2,2-difluoroethoxy)propanamide
CID 82003922
2-(2,2-difluoroethoxy)-1-(4-ethylphenyl)propan-1-one
CID 82006429
N-(4-amino-2,6-dichlorophenyl)-2-(2,2-difluoroethoxy)propanamide
CID 82004014
2-[2-(4-ethylphenoxy)ethoxy]propanethioamide
CID 114266266
2-methylpropanethioamide;hydrochloride
CID 87468880

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)propanethioamide?
The IUPAC name of 2-(2,2-difluoroethoxy)propanethioamide (CID 82003964) is 2-(2,2-difluoroethoxy)propanethioamide.
What is the SMILES notation for 2-(2,2-difluoroethoxy)propanethioamide?
The canonical SMILES for 2-(2,2-difluoroethoxy)propanethioamide is CC(OCC(F)F)C(N)=S.
What is the InChIKey of 2-(2,2-difluoroethoxy)propanethioamide?
The InChIKey is HHJKFVPKUVCRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NOS/c1-3(5(8)10)9-2-4(6)7/h3-4H,2H2,1H3,(H2,8,10).
What are the key properties of 2-(2,2-difluoroethoxy)propanethioamide?
2-(2,2-difluoroethoxy)propanethioamide has a molecular weight of 169.20 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)propanethioamide is sourced from PubChem (CID 82003964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).