O-methyl (2S)-2-[(4-fluorophenyl)methylamino]pentanethioate

C13H18FNOS — CID 87770893

IUPACO-methyl (2S)-2-[(4-fluorophenyl)methylamino]pentanethioate
SMILESCCC[C@H](NCc1ccc(F)cc1)C(=S)OC
InChIInChI=1S/C13H18FNOS/c1-3-4-12(13(17)16-2)15-9-10-5-7-11(14)8-6-10/h5-8,12,15H,3-4,9H2,1-2H3/t12-/m0/s1
InChIKeyKFPUFYPCNKDHBJ-LBPRGKRZSA-N
MW255.36 g/mol
LogP3.06
Rot. Bonds6

About O-methyl (2S)-2-[(4-fluorophenyl)methylamino]pentanethioate

O-methyl (2S)-2-[(4-fluorophenyl)methylamino]pentanethioate (PubChem CID 87770893) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is O-methyl (2S)-2-[(4-fluorophenyl)methylamino]pentanethioate.

Molecular Properties

Compound NameO-methyl (2S)-2-[(4-fluorophenyl)methylamino]pentanethioate
PubChem CID87770893
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC NameO-methyl (2S)-2-[(4-fluorophenyl)methylamino]pentanethioate
SMILESCCC[C@H](NCc1ccc(F)cc1)C(=S)OC
InChIInChI=1S/C13H18FNOS/c1-3-4-12(13(17)16-2)15-9-10-5-7-11(14)8-6-10/h5-8,12,15H,3-4,9H2,1-2H3/t12-/m0/s1
InChIKeyKFPUFYPCNKDHBJ-LBPRGKRZSA-N
XLogP3.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-methyl (2S)-2-[(4-fluorophenyl)methylamino]pentanethioate?
The IUPAC name of O-methyl (2S)-2-[(4-fluorophenyl)methylamino]pentanethioate (CID 87770893) is O-methyl (2S)-2-[(4-fluorophenyl)methylamino]pentanethioate.
What is the SMILES notation for O-methyl (2S)-2-[(4-fluorophenyl)methylamino]pentanethioate?
The canonical SMILES for O-methyl (2S)-2-[(4-fluorophenyl)methylamino]pentanethioate is CCC[C@H](NCc1ccc(F)cc1)C(=S)OC.
What is the InChIKey of O-methyl (2S)-2-[(4-fluorophenyl)methylamino]pentanethioate?
The InChIKey is KFPUFYPCNKDHBJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-3-4-12(13(17)16-2)15-9-10-5-7-11(14)8-6-10/h5-8,12,15H,3-4,9H2,1-2H3/t12-/m0/s1.
What are the key properties of O-methyl (2S)-2-[(4-fluorophenyl)methylamino]pentanethioate?
O-methyl (2S)-2-[(4-fluorophenyl)methylamino]pentanethioate has a molecular weight of 255.36 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl (2S)-2-[(4-fluorophenyl)methylamino]pentanethioate is sourced from PubChem (CID 87770893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).