[(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium

C14H18F3N2OS+ — CID 59253807

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium
SMILES[NH3+][C@@H](CCSC(F)(F)F)C(=O)NC1CCc2ccccc21
InChIInChI=1S/C14H17F3N2OS/c15-14(16,17)21-8-7-11(18)13(20)19-12-6-5-9-3-1-2-4-10(9)12/h1-4,11-12H,5-8,18H2,(H,19,20)/p+1/t11-,12?/m0/s1
InChIKeyXRKDRGBNRGODPA-PXYINDEMSA-O
MW319.37 g/mol
LogP2.04
Rot. Bonds5

About [(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium

[(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium (PubChem CID 59253807) has the molecular formula C14H18F3N2OS+ and a molecular weight of 319.37 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium
PubChem CID59253807
Molecular FormulaC14H18F3N2OS+
Molecular Weight319.37 g/mol
Exact Mass319.11
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium
SMILES[NH3+][C@@H](CCSC(F)(F)F)C(=O)NC1CCc2ccccc21
InChIInChI=1S/C14H17F3N2OS/c15-14(16,17)21-8-7-11(18)13(20)19-12-6-5-9-3-1-2-4-10(9)12/h1-4,11-12H,5-8,18H2,(H,19,20)/p+1/t11-,12?/m0/s1
InChIKeyXRKDRGBNRGODPA-PXYINDEMSA-O
XLogP2.04
TPSA56.74 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium (CID 59253807) is [(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium is [NH3+][C@@H](CCSC(F)(F)F)C(=O)NC1CCc2ccccc21.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium?
The InChIKey is XRKDRGBNRGODPA-PXYINDEMSA-O. The full InChI is InChI=1S/C14H17F3N2OS/c15-14(16,17)21-8-7-11(18)13(20)19-12-6-5-9-3-1-2-4-10(9)12/h1-4,11-12H,5-8,18H2,(H,19,20)/p+1/t11-,12?/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium?
[(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium has a molecular weight of 319.37 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium is sourced from PubChem (CID 59253807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).