2-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide

C9H17F3N2O2S2 — CID 83058365

IUPAC2-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide
SMILESCCCC(NS(=O)(=O)CCCC(F)(F)F)C(N)=S
InChIInChI=1S/C9H17F3N2O2S2/c1-2-4-7(8(13)17)14-18(15,16)6-3-5-9(10,11)12/h7,14H,2-6H2,1H3,(H2,13,17)
InChIKeyKHAZAMINRMSOON-UHFFFAOYSA-N
MW306.38 g/mol
LogP1.70
Rot. Bonds8

About 2-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide

2-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide (PubChem CID 83058365) has the molecular formula C9H17F3N2O2S2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide
PubChem CID83058365
Molecular FormulaC9H17F3N2O2S2
Molecular Weight306.38 g/mol
Exact Mass306.07
IUPAC Name2-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide
SMILESCCCC(NS(=O)(=O)CCCC(F)(F)F)C(N)=S
InChIInChI=1S/C9H17F3N2O2S2/c1-2-4-7(8(13)17)14-18(15,16)6-3-5-9(10,11)12/h7,14H,2-6H2,1H3,(H2,13,17)
InChIKeyKHAZAMINRMSOON-UHFFFAOYSA-N
XLogP1.70
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.70
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

N-(3-aminopentyl)-3,3,3-trifluoropropane-1-sulfonamide
CID 123840797
N-propan-2-yl-3-(trifluoromethylsulfonylamino)butane-1-sulfonamide
CID 170039874
2-(Difluoromethylsulfonylamino)pentanethioamide
CID 61122650
2-(Difluoromethylsulfonylamino)propanethioamide
CID 61123041
2-(Difluoromethylsulfonylamino)butanethioamide
CID 61124243
3-(Difluoromethylsulfonylamino)pentanethioamide
CID 62652559
2-(3,3,3-Trifluoropropylsulfamoyl)butanethioamide
CID 65565805
2-(2,2,2-Trifluoroethylsulfamoyl)butanethioamide
CID 65566560
2-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanethioamide
CID 65567725
3-(4,4,4-Trifluorobutylsulfonylamino)pentanethioamide
CID 83057912
N-(2-aminobutyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058100
2-(4,4,4-Trifluorobutylsulfonylamino)propanethioamide
CID 83058220

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide?
The IUPAC name of 2-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide (CID 83058365) is 2-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide.
What is the SMILES notation for 2-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide?
The canonical SMILES for 2-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide is CCCC(NS(=O)(=O)CCCC(F)(F)F)C(N)=S.
What is the InChIKey of 2-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide?
The InChIKey is KHAZAMINRMSOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S2/c1-2-4-7(8(13)17)14-18(15,16)6-3-5-9(10,11)12/h7,14H,2-6H2,1H3,(H2,13,17).
What are the key properties of 2-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide?
2-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide has a molecular weight of 306.38 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide is sourced from PubChem (CID 83058365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).