N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-sulfanylpropanamide

C12H15NO3S — CID 115167712

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-sulfanylpropanamide
SMILESCN(C(=O)CCS)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H15NO3S/c1-13(12(14)4-7-17)9-2-3-10-11(8-9)16-6-5-15-10/h2-3,8,17H,4-7H2,1H3
InChIKeyPRGLMORFXUSLEL-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.74
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-sulfanylpropanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-sulfanylpropanamide (PubChem CID 115167712) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-sulfanylpropanamide
PubChem CID115167712
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-sulfanylpropanamide
SMILESCN(C(=O)CCS)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H15NO3S/c1-13(12(14)4-7-17)9-2-3-10-11(8-9)16-6-5-15-10/h2-3,8,17H,4-7H2,1H3
InChIKeyPRGLMORFXUSLEL-UHFFFAOYSA-N
XLogP1.74
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide
CID 115167016
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
CID 28794596
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-phenylpropanamide
CID 110752814
N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylacetamide
CID 115167015
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-(2-methylphenyl)propanamide
CID 110752841
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
CID 110752776
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide
CID 82496768
N-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-methylacetamide
CID 69228367
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-methyloxamide
CID 115191645
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(hydroxymethyl)-N-methylbutanamide
CID 115186430
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-indol-3-yl)-N-methylacetamide
CID 110752269
2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
CID 110752851

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-sulfanylpropanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-sulfanylpropanamide (CID 115167712) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-sulfanylpropanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-sulfanylpropanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-sulfanylpropanamide is CN(C(=O)CCS)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-sulfanylpropanamide?
The InChIKey is PRGLMORFXUSLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-13(12(14)4-7-17)9-2-3-10-11(8-9)16-6-5-15-10/h2-3,8,17H,4-7H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-sulfanylpropanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-sulfanylpropanamide has a molecular weight of 253.32 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-sulfanylpropanamide is sourced from PubChem (CID 115167712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).