(3S)-3-amino-5-(2-fluorophenyl)-5-methylsulfanylpentan-2-one

C12H16FNOS — CID 70304739

IUPAC(3S)-3-amino-5-(2-fluorophenyl)-5-methylsulfanylpentan-2-one
SMILESCSC(C[C@H](N)C(C)=O)c1ccccc1F
InChIInChI=1S/C12H16FNOS/c1-8(15)11(14)7-12(16-2)9-5-3-4-6-10(9)13/h3-6,11-12H,7,14H2,1-2H3/t11-,12?/m0/s1
InChIKeyDTZABDQDUNLENJ-PXYINDEMSA-N
MW241.33 g/mol
LogP2.54
Rot. Bonds5

About (3S)-3-amino-5-(2-fluorophenyl)-5-methylsulfanylpentan-2-one

(3S)-3-amino-5-(2-fluorophenyl)-5-methylsulfanylpentan-2-one (PubChem CID 70304739) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is (3S)-3-amino-5-(2-fluorophenyl)-5-methylsulfanylpentan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-5-(2-fluorophenyl)-5-methylsulfanylpentan-2-one
PubChem CID70304739
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name(3S)-3-amino-5-(2-fluorophenyl)-5-methylsulfanylpentan-2-one
SMILESCSC(C[C@H](N)C(C)=O)c1ccccc1F
InChIInChI=1S/C12H16FNOS/c1-8(15)11(14)7-12(16-2)9-5-3-4-6-10(9)13/h3-6,11-12H,7,14H2,1-2H3/t11-,12?/m0/s1
InChIKeyDTZABDQDUNLENJ-PXYINDEMSA-N
XLogP2.54
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-(2-fluorophenyl)-5-methylsulfanylpentan-2-one?
The IUPAC name of (3S)-3-amino-5-(2-fluorophenyl)-5-methylsulfanylpentan-2-one (CID 70304739) is (3S)-3-amino-5-(2-fluorophenyl)-5-methylsulfanylpentan-2-one.
What is the SMILES notation for (3S)-3-amino-5-(2-fluorophenyl)-5-methylsulfanylpentan-2-one?
The canonical SMILES for (3S)-3-amino-5-(2-fluorophenyl)-5-methylsulfanylpentan-2-one is CSC(C[C@H](N)C(C)=O)c1ccccc1F.
What is the InChIKey of (3S)-3-amino-5-(2-fluorophenyl)-5-methylsulfanylpentan-2-one?
The InChIKey is DTZABDQDUNLENJ-PXYINDEMSA-N. The full InChI is InChI=1S/C12H16FNOS/c1-8(15)11(14)7-12(16-2)9-5-3-4-6-10(9)13/h3-6,11-12H,7,14H2,1-2H3/t11-,12?/m0/s1.
What are the key properties of (3S)-3-amino-5-(2-fluorophenyl)-5-methylsulfanylpentan-2-one?
(3S)-3-amino-5-(2-fluorophenyl)-5-methylsulfanylpentan-2-one has a molecular weight of 241.33 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-(2-fluorophenyl)-5-methylsulfanylpentan-2-one is sourced from PubChem (CID 70304739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).