3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide

C16H25NO2S — CID 47248732

IUPAC3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide
SMILESCCSCCC(=O)NC1CC(C)(C)Cc2oc(C)cc21
InChIInChI=1S/C16H25NO2S/c1-5-20-7-6-15(18)17-13-9-16(3,4)10-14-12(13)8-11(2)19-14/h8,13H,5-7,9-10H2,1-4H3,(H,17,18)
InChIKeyRBHFOLVVWJHGGY-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.86
Rot. Bonds5

About 3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide

3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide (PubChem CID 47248732) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide.

Molecular Properties

Compound Name3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide
PubChem CID47248732
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide
SMILESCCSCCC(=O)NC1CC(C)(C)Cc2oc(C)cc21
InChIInChI=1S/C16H25NO2S/c1-5-20-7-6-15(18)17-13-9-16(3,4)10-14-12(13)8-11(2)19-14/h8,13H,5-7,9-10H2,1-4H3,(H,17,18)
InChIKeyRBHFOLVVWJHGGY-UHFFFAOYSA-N
XLogP3.86
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.86
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-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide?
The IUPAC name of 3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide (CID 47248732) is 3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide.
What is the SMILES notation for 3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide?
The canonical SMILES for 3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide is CCSCCC(=O)NC1CC(C)(C)Cc2oc(C)cc21.
What is the InChIKey of 3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide?
The InChIKey is RBHFOLVVWJHGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-5-20-7-6-15(18)17-13-9-16(3,4)10-14-12(13)8-11(2)19-14/h8,13H,5-7,9-10H2,1-4H3,(H,17,18).
What are the key properties of 3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide?
3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide has a molecular weight of 295.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide is sourced from PubChem (CID 47248732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).