2-amino-4-methylsulfanyl-N-(3,4,4-trifluorobut-3-enyl)butanamide

C9H15F3N2OS — CID 19379992

IUPAC2-amino-4-methylsulfanyl-N-(3,4,4-trifluorobut-3-enyl)butanamide
SMILESCSCCC(N)C(=O)NCCC(F)=C(F)F
InChIInChI=1S/C9H15F3N2OS/c1-16-5-3-7(13)9(15)14-4-2-6(10)8(11)12/h7H,2-5,13H2,1H3,(H,14,15)
InChIKeyWCTBKTCDDQRPDO-UHFFFAOYSA-N
MW256.29 g/mol
LogP1.65
Rot. Bonds7

About 2-amino-4-methylsulfanyl-N-(3,4,4-trifluorobut-3-enyl)butanamide

2-amino-4-methylsulfanyl-N-(3,4,4-trifluorobut-3-enyl)butanamide (PubChem CID 19379992) has the molecular formula C9H15F3N2OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 2-amino-4-methylsulfanyl-N-(3,4,4-trifluorobut-3-enyl)butanamide.

Molecular Properties

Compound Name2-amino-4-methylsulfanyl-N-(3,4,4-trifluorobut-3-enyl)butanamide
PubChem CID19379992
Molecular FormulaC9H15F3N2OS
Molecular Weight256.29 g/mol
Exact Mass256.09
IUPAC Name2-amino-4-methylsulfanyl-N-(3,4,4-trifluorobut-3-enyl)butanamide
SMILESCSCCC(N)C(=O)NCCC(F)=C(F)F
InChIInChI=1S/C9H15F3N2OS/c1-16-5-3-7(13)9(15)14-4-2-6(10)8(11)12/h7H,2-5,13H2,1H3,(H,14,15)
InChIKeyWCTBKTCDDQRPDO-UHFFFAOYSA-N
XLogP1.65
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanyl-N-(3,4,4-trifluorobut-3-enyl)butanamide?
The IUPAC name of 2-amino-4-methylsulfanyl-N-(3,4,4-trifluorobut-3-enyl)butanamide (CID 19379992) is 2-amino-4-methylsulfanyl-N-(3,4,4-trifluorobut-3-enyl)butanamide.
What is the SMILES notation for 2-amino-4-methylsulfanyl-N-(3,4,4-trifluorobut-3-enyl)butanamide?
The canonical SMILES for 2-amino-4-methylsulfanyl-N-(3,4,4-trifluorobut-3-enyl)butanamide is CSCCC(N)C(=O)NCCC(F)=C(F)F.
What is the InChIKey of 2-amino-4-methylsulfanyl-N-(3,4,4-trifluorobut-3-enyl)butanamide?
The InChIKey is WCTBKTCDDQRPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2OS/c1-16-5-3-7(13)9(15)14-4-2-6(10)8(11)12/h7H,2-5,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-4-methylsulfanyl-N-(3,4,4-trifluorobut-3-enyl)butanamide?
2-amino-4-methylsulfanyl-N-(3,4,4-trifluorobut-3-enyl)butanamide has a molecular weight of 256.29 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanyl-N-(3,4,4-trifluorobut-3-enyl)butanamide is sourced from PubChem (CID 19379992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).