2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide

C20H22FNO2S2 — CID 32964835

IUPAC2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCC(=O)c1ccc(SCC(=O)NCCSCc2ccc(C)cc2)c(F)c1
InChIInChI=1S/C20H22FNO2S2/c1-14-3-5-16(6-4-14)12-25-10-9-22-20(24)13-26-19-8-7-17(15(2)23)11-18(19)21/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,24)
InChIKeyHSWRKIHJWUBPFE-UHFFFAOYSA-N
MW391.53 g/mol
LogP4.48
Rot. Bonds9

About 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide

2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 32964835) has the molecular formula C20H22FNO2S2 and a molecular weight of 391.53 g/mol. Its IUPAC name is 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
PubChem CID32964835
Molecular FormulaC20H22FNO2S2
Molecular Weight391.53 g/mol
Exact Mass391.11
IUPAC Name2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCC(=O)c1ccc(SCC(=O)NCCSCc2ccc(C)cc2)c(F)c1
InChIInChI=1S/C20H22FNO2S2/c1-14-3-5-16(6-4-14)12-25-10-9-22-20(24)13-26-19-8-7-17(15(2)23)11-18(19)21/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,24)
InChIKeyHSWRKIHJWUBPFE-UHFFFAOYSA-N
XLogP4.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (CID 32964835) is 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide is CC(=O)c1ccc(SCC(=O)NCCSCc2ccc(C)cc2)c(F)c1.
What is the InChIKey of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is HSWRKIHJWUBPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2S2/c1-14-3-5-16(6-4-14)12-25-10-9-22-20(24)13-26-19-8-7-17(15(2)23)11-18(19)21/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,24).
What are the key properties of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 391.53 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 32964835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).