N-[4-(4-oxo-4-phenylbutyl)sulfanylphenyl]acetamide

C18H19NO2S — CID 2568310

IUPACN-[4-(4-oxo-4-phenylbutyl)sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCCCC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H19NO2S/c1-14(20)19-16-9-11-17(12-10-16)22-13-5-8-18(21)15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13H2,1H3,(H,19,20)
InChIKeyJCIKMKHMCYBZGI-UHFFFAOYSA-N
MW313.42 g/mol
LogP4.40
Rot. Bonds7

About N-[4-(4-oxo-4-phenylbutyl)sulfanylphenyl]acetamide

N-[4-(4-oxo-4-phenylbutyl)sulfanylphenyl]acetamide (PubChem CID 2568310) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-[4-(4-oxo-4-phenylbutyl)sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-oxo-4-phenylbutyl)sulfanylphenyl]acetamide
PubChem CID2568310
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC NameN-[4-(4-oxo-4-phenylbutyl)sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCCCC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H19NO2S/c1-14(20)19-16-9-11-17(12-10-16)22-13-5-8-18(21)15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13H2,1H3,(H,19,20)
InChIKeyJCIKMKHMCYBZGI-UHFFFAOYSA-N
XLogP4.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.40
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-[4-(4-oxo-4-phenylbutyl)sulfanylphenyl]acetamide?
The IUPAC name of N-[4-(4-oxo-4-phenylbutyl)sulfanylphenyl]acetamide (CID 2568310) is N-[4-(4-oxo-4-phenylbutyl)sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-(4-oxo-4-phenylbutyl)sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-(4-oxo-4-phenylbutyl)sulfanylphenyl]acetamide is CC(=O)Nc1ccc(SCCCC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-(4-oxo-4-phenylbutyl)sulfanylphenyl]acetamide?
The InChIKey is JCIKMKHMCYBZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-14(20)19-16-9-11-17(12-10-16)22-13-5-8-18(21)15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13H2,1H3,(H,19,20).
What are the key properties of N-[4-(4-oxo-4-phenylbutyl)sulfanylphenyl]acetamide?
N-[4-(4-oxo-4-phenylbutyl)sulfanylphenyl]acetamide has a molecular weight of 313.42 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-oxo-4-phenylbutyl)sulfanylphenyl]acetamide is sourced from PubChem (CID 2568310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).