3-(difluoromethylsulfonylamino)butanethioamide

C5H10F2N2O2S2 — CID 62094789

IUPAC3-(difluoromethylsulfonylamino)butanethioamide
SMILESCC(CC(N)=S)NS(=O)(=O)C(F)F
InChIInChI=1S/C5H10F2N2O2S2/c1-3(2-4(8)12)9-13(10,11)5(6)7/h3,5,9H,2H2,1H3,(H2,8,12)
InChIKeyWWTAPTJEVWVKJW-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.19
Rot. Bonds5

About 3-(difluoromethylsulfonylamino)butanethioamide

3-(difluoromethylsulfonylamino)butanethioamide (PubChem CID 62094789) has the molecular formula C5H10F2N2O2S2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(difluoromethylsulfonylamino)butanethioamide.

Molecular Properties

Compound Name3-(difluoromethylsulfonylamino)butanethioamide
PubChem CID62094789
Molecular FormulaC5H10F2N2O2S2
Molecular Weight232.28 g/mol
Exact Mass232.02
IUPAC Name3-(difluoromethylsulfonylamino)butanethioamide
SMILESCC(CC(N)=S)NS(=O)(=O)C(F)F
InChIInChI=1S/C5H10F2N2O2S2/c1-3(2-4(8)12)9-13(10,11)5(6)7/h3,5,9H,2H2,1H3,(H2,8,12)
InChIKeyWWTAPTJEVWVKJW-UHFFFAOYSA-N
XLogP0.19
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(difluoromethylsulfonylamino)butanethioamide?
The IUPAC name of 3-(difluoromethylsulfonylamino)butanethioamide (CID 62094789) is 3-(difluoromethylsulfonylamino)butanethioamide.
What is the SMILES notation for 3-(difluoromethylsulfonylamino)butanethioamide?
The canonical SMILES for 3-(difluoromethylsulfonylamino)butanethioamide is CC(CC(N)=S)NS(=O)(=O)C(F)F.
What is the InChIKey of 3-(difluoromethylsulfonylamino)butanethioamide?
The InChIKey is WWTAPTJEVWVKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F2N2O2S2/c1-3(2-4(8)12)9-13(10,11)5(6)7/h3,5,9H,2H2,1H3,(H2,8,12).
What are the key properties of 3-(difluoromethylsulfonylamino)butanethioamide?
3-(difluoromethylsulfonylamino)butanethioamide has a molecular weight of 232.28 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfonylamino)butanethioamide is sourced from PubChem (CID 62094789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).