4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanamide

C7H13F3N2OS — CID 60997702

IUPAC4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanamide
SMILESCSCCC(NCC(F)(F)F)C(N)=O
InChIInChI=1S/C7H13F3N2OS/c1-14-3-2-5(6(11)13)12-4-7(8,9)10/h5,12H,2-4H2,1H3,(H2,11,13)
InChIKeyMPQIPQYHTXRNAQ-UHFFFAOYSA-N
MW230.25 g/mol
LogP0.75
Rot. Bonds6

About 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanamide

4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanamide (PubChem CID 60997702) has the molecular formula C7H13F3N2OS and a molecular weight of 230.25 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanamide.

Molecular Properties

Compound Name4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanamide
PubChem CID60997702
Molecular FormulaC7H13F3N2OS
Molecular Weight230.25 g/mol
Exact Mass230.07
IUPAC Name4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanamide
SMILESCSCCC(NCC(F)(F)F)C(N)=O
InChIInChI=1S/C7H13F3N2OS/c1-14-3-2-5(6(11)13)12-4-7(8,9)10/h5,12H,2-4H2,1H3,(H2,11,13)
InChIKeyMPQIPQYHTXRNAQ-UHFFFAOYSA-N
XLogP0.75
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanamide?
The IUPAC name of 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanamide (CID 60997702) is 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanamide.
What is the SMILES notation for 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanamide?
The canonical SMILES for 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanamide is CSCCC(NCC(F)(F)F)C(N)=O.
What is the InChIKey of 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanamide?
The InChIKey is MPQIPQYHTXRNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2OS/c1-14-3-2-5(6(11)13)12-4-7(8,9)10/h5,12H,2-4H2,1H3,(H2,11,13).
What are the key properties of 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanamide?
4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanamide has a molecular weight of 230.25 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanamide is sourced from PubChem (CID 60997702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).