(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butan-1-ol

C11H16FNOS — CID 57049418

IUPAC(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butan-1-ol
SMILESN[C@H](CO)CCSCc1ccccc1F
InChIInChI=1S/C11H16FNOS/c12-11-4-2-1-3-9(11)8-15-6-5-10(13)7-14/h1-4,10,14H,5-8,13H2/t10-/m0/s1
InChIKeyBMSFEYZFKLQDRN-JTQLQIEISA-N
MW229.32 g/mol
LogP1.77
Rot. Bonds6

About (2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butan-1-ol

(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butan-1-ol (PubChem CID 57049418) has the molecular formula C11H16FNOS and a molecular weight of 229.32 g/mol. Its IUPAC name is (2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butan-1-ol
PubChem CID57049418
Molecular FormulaC11H16FNOS
Molecular Weight229.32 g/mol
Exact Mass229.09
IUPAC Name(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butan-1-ol
SMILESN[C@H](CO)CCSCc1ccccc1F
InChIInChI=1S/C11H16FNOS/c12-11-4-2-1-3-9(11)8-15-6-5-10(13)7-14/h1-4,10,14H,5-8,13H2/t10-/m0/s1
InChIKeyBMSFEYZFKLQDRN-JTQLQIEISA-N
XLogP1.77
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butan-1-ol?
The IUPAC name of (2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butan-1-ol (CID 57049418) is (2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butan-1-ol.
What is the SMILES notation for (2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butan-1-ol?
The canonical SMILES for (2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butan-1-ol is N[C@H](CO)CCSCc1ccccc1F.
What is the InChIKey of (2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butan-1-ol?
The InChIKey is BMSFEYZFKLQDRN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16FNOS/c12-11-4-2-1-3-9(11)8-15-6-5-10(13)7-14/h1-4,10,14H,5-8,13H2/t10-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butan-1-ol?
(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butan-1-ol has a molecular weight of 229.32 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butan-1-ol is sourced from PubChem (CID 57049418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).