2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide

C9H17F3N2O2S2 — CID 83059702

IUPAC2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide
SMILESCC(C)N(CC(N)=S)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S2/c1-7(2)14(6-8(13)17)18(15,16)5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,17)
InChIKeyZFMMCEVCVHPYBZ-UHFFFAOYSA-N
MW306.38 g/mol
LogP1.66
Rot. Bonds7

About 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide

2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide (PubChem CID 83059702) has the molecular formula C9H17F3N2O2S2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide.

Molecular Properties

Compound Name2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide
PubChem CID83059702
Molecular FormulaC9H17F3N2O2S2
Molecular Weight306.38 g/mol
Exact Mass306.07
IUPAC Name2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide
SMILESCC(C)N(CC(N)=S)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S2/c1-7(2)14(6-8(13)17)18(15,16)5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,17)
InChIKeyZFMMCEVCVHPYBZ-UHFFFAOYSA-N
XLogP1.66
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
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 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide?
The IUPAC name of 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide (CID 83059702) is 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide.
What is the SMILES notation for 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide?
The canonical SMILES for 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide is CC(C)N(CC(N)=S)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide?
The InChIKey is ZFMMCEVCVHPYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S2/c1-7(2)14(6-8(13)17)18(15,16)5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,17).
What are the key properties of 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide?
2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide has a molecular weight of 306.38 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanethioamide is sourced from PubChem (CID 83059702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).