3-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)propanamide

C13H18FNO2S — CID 3236068

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCSCc1ccccc1F
InChIInChI=1S/C13H18FNO2S/c1-17-8-7-15-13(16)6-9-18-10-11-4-2-3-5-12(11)14/h2-5H,6-10H2,1H3,(H,15,16)
InChIKeyUYYQPPHHZVGRGY-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.21
Rot. Bonds8

About 3-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)propanamide

3-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)propanamide (PubChem CID 3236068) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)propanamide
PubChem CID3236068
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCSCc1ccccc1F
InChIInChI=1S/C13H18FNO2S/c1-17-8-7-15-13(16)6-9-18-10-11-4-2-3-5-12(11)14/h2-5H,6-10H2,1H3,(H,15,16)
InChIKeyUYYQPPHHZVGRGY-UHFFFAOYSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.21
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 3-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)propanamide (CID 3236068) is 3-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)CCSCc1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)propanamide?
The InChIKey is UYYQPPHHZVGRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-17-8-7-15-13(16)6-9-18-10-11-4-2-3-5-12(11)14/h2-5H,6-10H2,1H3,(H,15,16).
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)propanamide?
3-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)propanamide has a molecular weight of 271.36 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 3236068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).