3-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C18H19NO3S — CID 6498106

IUPAC3-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESO=C(CCSCc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H19NO3S/c20-18(8-11-23-13-14-4-2-1-3-5-14)19-15-6-7-16-17(12-15)22-10-9-21-16/h1-7,12H,8-11,13H2,(H,19,20)
InChIKeyLGPWWFVIXWFGGF-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.72
Rot. Bonds6

About 3-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

3-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 6498106) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID6498106
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name3-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESO=C(CCSCc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H19NO3S/c20-18(8-11-23-13-14-4-2-1-3-5-14)19-15-6-7-16-17(12-15)22-10-9-21-16/h1-7,12H,8-11,13H2,(H,19,20)
InChIKeyLGPWWFVIXWFGGF-UHFFFAOYSA-N
XLogP3.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.72
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

Amg-9810
CID 680502
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-ethoxybenzamide
CID 739217
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-propoxybenzamide
CID 2173748
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide
CID 769398
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)acetamide
CID 565773
(E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2163913
3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propenamide
CID 680501
(Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2176119
2-(4-benzylpiperidin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2332755
N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 730782
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide
CID 732529
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethoxybenzamide
CID 786352

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of 3-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 6498106) is 3-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is O=C(CCSCc1ccccc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is LGPWWFVIXWFGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-18(8-11-23-13-14-4-2-1-3-5-14)19-15-6-7-16-17(12-15)22-10-9-21-16/h1-7,12H,8-11,13H2,(H,19,20).
What are the key properties of 3-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
3-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 329.42 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 6498106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).