2-(difluoromethylsulfonylamino)-2-methylbutanethioamide

C6H12F2N2O2S2 — CID 61122484

IUPAC2-(difluoromethylsulfonylamino)-2-methylbutanethioamide
SMILESCCC(C)(NS(=O)(=O)C(F)F)C(N)=S
InChIInChI=1S/C6H12F2N2O2S2/c1-3-6(2,4(9)13)10-14(11,12)5(7)8/h5,10H,3H2,1-2H3,(H2,9,13)
InChIKeyHYSSKRQSWXQBKQ-UHFFFAOYSA-N
MW246.30 g/mol
LogP0.58
Rot. Bonds5

About 2-(difluoromethylsulfonylamino)-2-methylbutanethioamide

2-(difluoromethylsulfonylamino)-2-methylbutanethioamide (PubChem CID 61122484) has the molecular formula C6H12F2N2O2S2 and a molecular weight of 246.30 g/mol. Its IUPAC name is 2-(difluoromethylsulfonylamino)-2-methylbutanethioamide.

Molecular Properties

Compound Name2-(difluoromethylsulfonylamino)-2-methylbutanethioamide
PubChem CID61122484
Molecular FormulaC6H12F2N2O2S2
Molecular Weight246.30 g/mol
Exact Mass246.03
IUPAC Name2-(difluoromethylsulfonylamino)-2-methylbutanethioamide
SMILESCCC(C)(NS(=O)(=O)C(F)F)C(N)=S
InChIInChI=1S/C6H12F2N2O2S2/c1-3-6(2,4(9)13)10-14(11,12)5(7)8/h5,10H,3H2,1-2H3,(H2,9,13)
InChIKeyHYSSKRQSWXQBKQ-UHFFFAOYSA-N
XLogP0.58
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Difluoromethylsulfonylamino)-2-methylpropanethioamide
CID 61118851
2-(Difluoromethylsulfonylamino)-2-ethylbutanethioamide
CID 61124289
2-(Difluoromethylsulfonylamino)-3-methylbutanethioamide
CID 64421518
2-Methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanethioamide
CID 83058219
2-Methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide
CID 83058774
2-Ethyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide
CID 83058906
2-Methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanethioamide
CID 113637077
2-(Methanesulfonamido)-2-methylpropanethioamide
CID 61119449
2-(Methanesulfonamido)-2-methylbutanethioamide
CID 61124476

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonylamino)-2-methylbutanethioamide?
The IUPAC name of 2-(difluoromethylsulfonylamino)-2-methylbutanethioamide (CID 61122484) is 2-(difluoromethylsulfonylamino)-2-methylbutanethioamide.
What is the SMILES notation for 2-(difluoromethylsulfonylamino)-2-methylbutanethioamide?
The canonical SMILES for 2-(difluoromethylsulfonylamino)-2-methylbutanethioamide is CCC(C)(NS(=O)(=O)C(F)F)C(N)=S.
What is the InChIKey of 2-(difluoromethylsulfonylamino)-2-methylbutanethioamide?
The InChIKey is HYSSKRQSWXQBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2N2O2S2/c1-3-6(2,4(9)13)10-14(11,12)5(7)8/h5,10H,3H2,1-2H3,(H2,9,13).
What are the key properties of 2-(difluoromethylsulfonylamino)-2-methylbutanethioamide?
2-(difluoromethylsulfonylamino)-2-methylbutanethioamide has a molecular weight of 246.30 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonylamino)-2-methylbutanethioamide is sourced from PubChem (CID 61122484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).