N-[(4-fluorophenyl)methyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-sulfanylpropanamide

C15H22FNO2S2 — CID 56619078

IUPACN-[(4-fluorophenyl)methyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-sulfanylpropanamide
SMILESCSCC[C@@H](CO)N(Cc1ccc(F)cc1)C(=O)CCS
InChIInChI=1S/C15H22FNO2S2/c1-21-9-7-14(11-18)17(15(19)6-8-20)10-12-2-4-13(16)5-3-12/h2-5,14,18,20H,6-11H2,1H3/t14-/m0/s1
InChIKeyIFFKZSHISDJGAI-AWEZNQCLSA-N
MW331.48 g/mol
LogP2.59
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-sulfanylpropanamide

N-[(4-fluorophenyl)methyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-sulfanylpropanamide (PubChem CID 56619078) has the molecular formula C15H22FNO2S2 and a molecular weight of 331.48 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-sulfanylpropanamide
PubChem CID56619078
Molecular FormulaC15H22FNO2S2
Molecular Weight331.48 g/mol
Exact Mass331.11
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-sulfanylpropanamide
SMILESCSCC[C@@H](CO)N(Cc1ccc(F)cc1)C(=O)CCS
InChIInChI=1S/C15H22FNO2S2/c1-21-9-7-14(11-18)17(15(19)6-8-20)10-12-2-4-13(16)5-3-12/h2-5,14,18,20H,6-11H2,1H3/t14-/m0/s1
InChIKeyIFFKZSHISDJGAI-AWEZNQCLSA-N
XLogP2.59
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-sulfanylpropanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-sulfanylpropanamide (CID 56619078) is N-[(4-fluorophenyl)methyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-sulfanylpropanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-sulfanylpropanamide is CSCC[C@@H](CO)N(Cc1ccc(F)cc1)C(=O)CCS.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-sulfanylpropanamide?
The InChIKey is IFFKZSHISDJGAI-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22FNO2S2/c1-21-9-7-14(11-18)17(15(19)6-8-20)10-12-2-4-13(16)5-3-12/h2-5,14,18,20H,6-11H2,1H3/t14-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-sulfanylpropanamide?
N-[(4-fluorophenyl)methyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-sulfanylpropanamide has a molecular weight of 331.48 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-sulfanylpropanamide is sourced from PubChem (CID 56619078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).