3-methylsulfanyl-N-(2-phenoxyethyl)propanamide

C12H17NO2S — CID 112794610

IUPAC3-methylsulfanyl-N-(2-phenoxyethyl)propanamide
SMILESCSCCC(=O)NCCOc1ccccc1
InChIInChI=1S/C12H17NO2S/c1-16-10-7-12(14)13-8-9-15-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,13,14)
InChIKeyXOBZKNJEBUDAGN-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.93
Rot. Bonds7

About 3-methylsulfanyl-N-(2-phenoxyethyl)propanamide

3-methylsulfanyl-N-(2-phenoxyethyl)propanamide (PubChem CID 112794610) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(2-phenoxyethyl)propanamide.

Molecular Properties

Compound Name3-methylsulfanyl-N-(2-phenoxyethyl)propanamide
PubChem CID112794610
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-methylsulfanyl-N-(2-phenoxyethyl)propanamide
SMILESCSCCC(=O)NCCOc1ccccc1
InChIInChI=1S/C12H17NO2S/c1-16-10-7-12(14)13-8-9-15-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,13,14)
InChIKeyXOBZKNJEBUDAGN-UHFFFAOYSA-N
XLogP1.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.93
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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Related Compounds

4-hydroxy-N-(2-phenoxyethyl)pentanamide
CID 79191898
4-oxo-4-(2-phenoxyethylamino)butanoate
CID 9156478
N-[2-(3-methoxyphenoxy)ethyl]-3-phenoxypropanamide
CID 113099798
N-(2-phenoxyethyl)-4-(propan-2-ylamino)butanamide
CID 55017381
N-(2-acetamidoethyl)-3-phenoxypropanamide
CID 46684252
N-[2-(4-chlorophenoxy)ethyl]-4-phenoxybutanamide
CID 94868069
2-(ethylamino)-N-(2-phenoxyethyl)acetamide
CID 60672813
4-phenoxy-N-[2-(propanoylamino)ethyl]butanamide
CID 108541761
3-(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)propanamide
CID 18111151
2-(4-methoxyphenoxy)-N-(2-phenoxyethyl)acetamide
CID 2265793
N-[2-(4-methoxyphenoxy)ethyl]-2-phenoxyacetamide
CID 17468348
5-bromo-N-(3-phenoxypropyl)pentanamide
CID 107909983

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-(2-phenoxyethyl)propanamide?
The IUPAC name of 3-methylsulfanyl-N-(2-phenoxyethyl)propanamide (CID 112794610) is 3-methylsulfanyl-N-(2-phenoxyethyl)propanamide.
What is the SMILES notation for 3-methylsulfanyl-N-(2-phenoxyethyl)propanamide?
The canonical SMILES for 3-methylsulfanyl-N-(2-phenoxyethyl)propanamide is CSCCC(=O)NCCOc1ccccc1.
What is the InChIKey of 3-methylsulfanyl-N-(2-phenoxyethyl)propanamide?
The InChIKey is XOBZKNJEBUDAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-16-10-7-12(14)13-8-9-15-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,13,14).
What are the key properties of 3-methylsulfanyl-N-(2-phenoxyethyl)propanamide?
3-methylsulfanyl-N-(2-phenoxyethyl)propanamide has a molecular weight of 239.34 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(2-phenoxyethyl)propanamide is sourced from PubChem (CID 112794610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).