N-[2-(4-fluorophenyl)sulfanylethyl]-4-hydroxybutanamide

C12H16FNO2S — CID 593020

IUPACN-[2-(4-fluorophenyl)sulfanylethyl]-4-hydroxybutanamide
SMILESO=C(CCCO)NCCSc1ccc(F)cc1
InChIInChI=1S/C12H16FNO2S/c13-10-3-5-11(6-4-10)17-9-7-14-12(16)2-1-8-15/h3-6,15H,1-2,7-9H2,(H,14,16)
InChIKeyUJYHDIGYSPBTBZ-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.81
Rot. Bonds7

About N-[2-(4-fluorophenyl)sulfanylethyl]-4-hydroxybutanamide

N-[2-(4-fluorophenyl)sulfanylethyl]-4-hydroxybutanamide (PubChem CID 593020) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)sulfanylethyl]-4-hydroxybutanamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)sulfanylethyl]-4-hydroxybutanamide
PubChem CID593020
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC NameN-[2-(4-fluorophenyl)sulfanylethyl]-4-hydroxybutanamide
SMILESO=C(CCCO)NCCSc1ccc(F)cc1
InChIInChI=1S/C12H16FNO2S/c13-10-3-5-11(6-4-10)17-9-7-14-12(16)2-1-8-15/h3-6,15H,1-2,7-9H2,(H,14,16)
InChIKeyUJYHDIGYSPBTBZ-UHFFFAOYSA-N
XLogP1.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.81
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 N-[2-(4-fluorophenyl)sulfanylethyl]-4-hydroxybutanamide?
The IUPAC name of N-[2-(4-fluorophenyl)sulfanylethyl]-4-hydroxybutanamide (CID 593020) is N-[2-(4-fluorophenyl)sulfanylethyl]-4-hydroxybutanamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)sulfanylethyl]-4-hydroxybutanamide?
The canonical SMILES for N-[2-(4-fluorophenyl)sulfanylethyl]-4-hydroxybutanamide is O=C(CCCO)NCCSc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)sulfanylethyl]-4-hydroxybutanamide?
The InChIKey is UJYHDIGYSPBTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c13-10-3-5-11(6-4-10)17-9-7-14-12(16)2-1-8-15/h3-6,15H,1-2,7-9H2,(H,14,16).
What are the key properties of N-[2-(4-fluorophenyl)sulfanylethyl]-4-hydroxybutanamide?
N-[2-(4-fluorophenyl)sulfanylethyl]-4-hydroxybutanamide has a molecular weight of 257.33 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)sulfanylethyl]-4-hydroxybutanamide is sourced from PubChem (CID 593020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).