N-[(2-fluorophenyl)methyl]-2-(2-hydroxyethylsulfanyl)-N-methylacetamide

C12H16FNO2S — CID 43392501

IUPACN-[(2-fluorophenyl)methyl]-2-(2-hydroxyethylsulfanyl)-N-methylacetamide
SMILESCN(Cc1ccccc1F)C(=O)CSCCO
InChIInChI=1S/C12H16FNO2S/c1-14(12(16)9-17-7-6-15)8-10-4-2-3-5-11(10)13/h2-5,15H,6-9H2,1H3
InChIKeyZGYPBWJNSKZLTR-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.51
Rot. Bonds6

About N-[(2-fluorophenyl)methyl]-2-(2-hydroxyethylsulfanyl)-N-methylacetamide

N-[(2-fluorophenyl)methyl]-2-(2-hydroxyethylsulfanyl)-N-methylacetamide (PubChem CID 43392501) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-(2-hydroxyethylsulfanyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-(2-hydroxyethylsulfanyl)-N-methylacetamide
PubChem CID43392501
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC NameN-[(2-fluorophenyl)methyl]-2-(2-hydroxyethylsulfanyl)-N-methylacetamide
SMILESCN(Cc1ccccc1F)C(=O)CSCCO
InChIInChI=1S/C12H16FNO2S/c1-14(12(16)9-17-7-6-15)8-10-4-2-3-5-11(10)13/h2-5,15H,6-9H2,1H3
InChIKeyZGYPBWJNSKZLTR-UHFFFAOYSA-N
XLogP1.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
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-fluorophenyl)methyl]-2-(2-hydroxyethylsulfanyl)-N-methylacetamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-(2-hydroxyethylsulfanyl)-N-methylacetamide (CID 43392501) is N-[(2-fluorophenyl)methyl]-2-(2-hydroxyethylsulfanyl)-N-methylacetamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-(2-hydroxyethylsulfanyl)-N-methylacetamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-(2-hydroxyethylsulfanyl)-N-methylacetamide is CN(Cc1ccccc1F)C(=O)CSCCO.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-(2-hydroxyethylsulfanyl)-N-methylacetamide?
The InChIKey is ZGYPBWJNSKZLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-14(12(16)9-17-7-6-15)8-10-4-2-3-5-11(10)13/h2-5,15H,6-9H2,1H3.
What are the key properties of N-[(2-fluorophenyl)methyl]-2-(2-hydroxyethylsulfanyl)-N-methylacetamide?
N-[(2-fluorophenyl)methyl]-2-(2-hydroxyethylsulfanyl)-N-methylacetamide has a molecular weight of 257.33 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-(2-hydroxyethylsulfanyl)-N-methylacetamide is sourced from PubChem (CID 43392501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).