3-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide

C9H17F3N2O2S2 — CID 83057912

IUPAC3-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide
SMILESCCC(CC(N)=S)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S2/c1-2-7(6-8(13)17)14-18(15,16)5-3-4-9(10,11)12/h7,14H,2-6H2,1H3,(H2,13,17)
InChIKeyBNBKBHYQXUNSAQ-UHFFFAOYSA-N
MW306.38 g/mol
LogP1.70
Rot. Bonds8

About 3-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide

3-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide (PubChem CID 83057912) has the molecular formula C9H17F3N2O2S2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide
PubChem CID83057912
Molecular FormulaC9H17F3N2O2S2
Molecular Weight306.38 g/mol
Exact Mass306.07
IUPAC Name3-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide
SMILESCCC(CC(N)=S)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S2/c1-2-7(6-8(13)17)14-18(15,16)5-3-4-9(10,11)12/h7,14H,2-6H2,1H3,(H2,13,17)
InChIKeyBNBKBHYQXUNSAQ-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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Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide?
The IUPAC name of 3-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide (CID 83057912) is 3-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide.
What is the SMILES notation for 3-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide?
The canonical SMILES for 3-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide is CCC(CC(N)=S)NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide?
The InChIKey is BNBKBHYQXUNSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S2/c1-2-7(6-8(13)17)14-18(15,16)5-3-4-9(10,11)12/h7,14H,2-6H2,1H3,(H2,13,17).
What are the key properties of 3-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide?
3-(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 3-(4,4,4-trifluorobutylsulfonylamino)pentanethioamide is sourced from PubChem (CID 83057912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).