3-(4-methylsulfanylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide

C17H25NO2S2 — CID 86265215

IUPAC3-(4-methylsulfanylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide
SMILESCSc1ccc(CCC(=O)NCCSC2CCOCC2)cc1
InChIInChI=1S/C17H25NO2S2/c1-21-15-5-2-14(3-6-15)4-7-17(19)18-10-13-22-16-8-11-20-12-9-16/h2-3,5-6,16H,4,7-13H2,1H3,(H,18,19)
InChIKeyYAIZPFRANYOPHA-UHFFFAOYSA-N
MW339.53 g/mol
LogP3.37
Rot. Bonds8

About 3-(4-methylsulfanylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide

3-(4-methylsulfanylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide (PubChem CID 86265215) has the molecular formula C17H25NO2S2 and a molecular weight of 339.53 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide
PubChem CID86265215
Molecular FormulaC17H25NO2S2
Molecular Weight339.53 g/mol
Exact Mass339.13
IUPAC Name3-(4-methylsulfanylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide
SMILESCSc1ccc(CCC(=O)NCCSC2CCOCC2)cc1
InChIInChI=1S/C17H25NO2S2/c1-21-15-5-2-14(3-6-15)4-7-17(19)18-10-13-22-16-8-11-20-12-9-16/h2-3,5-6,16H,4,7-13H2,1H3,(H,18,19)
InChIKeyYAIZPFRANYOPHA-UHFFFAOYSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.53
LogP ≤ 53.37
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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Related Compounds

3-(4-methoxyphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide
CID 86265192
3-(4-chloro-3-methylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide
CID 86265219
N-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide
CID 86265193
N-(2-cyclohexylsulfanylethyl)-3-(4-methoxyphenyl)propanamide
CID 100591529
N-[2-(oxan-4-ylsulfanyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 121152792
N-(2-cyclohexylsulfanylethyl)-3-(3,4-dichlorophenyl)propanamide
CID 100594412
3-(methylamino)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 115153341
3-(4-methylsulfanylphenyl)-N-(7-oxaspiro[3.5]nonan-3-yl)propanamide
CID 122276240
3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide
CID 94101635
N-hydroxy-3-(4-methylsulfanylphenyl)propanamide
CID 59191041
2-(4-methylsulfanylphenyl)-N-[2-(oxolan-3-yl)ethyl]acetamide
CID 91774733
1-[(4-chlorophenyl)methyl]-3-[2-(oxan-4-ylsulfanyl)ethyl]urea
CID 86265251

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide?
The IUPAC name of 3-(4-methylsulfanylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide (CID 86265215) is 3-(4-methylsulfanylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide is CSc1ccc(CCC(=O)NCCSC2CCOCC2)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide?
The InChIKey is YAIZPFRANYOPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S2/c1-21-15-5-2-14(3-6-15)4-7-17(19)18-10-13-22-16-8-11-20-12-9-16/h2-3,5-6,16H,4,7-13H2,1H3,(H,18,19).
What are the key properties of 3-(4-methylsulfanylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide?
3-(4-methylsulfanylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide has a molecular weight of 339.53 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-N-[2-(oxan-4-ylsulfanyl)ethyl]propanamide is sourced from PubChem (CID 86265215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).