(3S)-3-amino-4-(4-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-one

C15H16FNO2S — CID 54469584

IUPAC(3S)-3-amino-4-(4-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-one
SMILESN[C@@H](Cc1ccc(F)cc1)C(=O)CSCc1ccco1
InChIInChI=1S/C15H16FNO2S/c16-12-5-3-11(4-6-12)8-14(17)15(18)10-20-9-13-2-1-7-19-13/h1-7,14H,8-10,17H2/t14-/m0/s1
InChIKeyXHIYCMGJQUMGMR-AWEZNQCLSA-N
MW293.36 g/mol
LogP2.79
Rot. Bonds7

About (3S)-3-amino-4-(4-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-one

(3S)-3-amino-4-(4-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-one (PubChem CID 54469584) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is (3S)-3-amino-4-(4-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-4-(4-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-one
PubChem CID54469584
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name(3S)-3-amino-4-(4-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-one
SMILESN[C@@H](Cc1ccc(F)cc1)C(=O)CSCc1ccco1
InChIInChI=1S/C15H16FNO2S/c16-12-5-3-11(4-6-12)8-14(17)15(18)10-20-9-13-2-1-7-19-13/h1-7,14H,8-10,17H2/t14-/m0/s1
InChIKeyXHIYCMGJQUMGMR-AWEZNQCLSA-N
XLogP2.79
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(4-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-one?
The IUPAC name of (3S)-3-amino-4-(4-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-one (CID 54469584) is (3S)-3-amino-4-(4-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-one.
What is the SMILES notation for (3S)-3-amino-4-(4-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-one?
The canonical SMILES for (3S)-3-amino-4-(4-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-one is N[C@@H](Cc1ccc(F)cc1)C(=O)CSCc1ccco1.
What is the InChIKey of (3S)-3-amino-4-(4-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-one?
The InChIKey is XHIYCMGJQUMGMR-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16FNO2S/c16-12-5-3-11(4-6-12)8-14(17)15(18)10-20-9-13-2-1-7-19-13/h1-7,14H,8-10,17H2/t14-/m0/s1.
What are the key properties of (3S)-3-amino-4-(4-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-one?
(3S)-3-amino-4-(4-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-one has a molecular weight of 293.36 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(4-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-one is sourced from PubChem (CID 54469584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).