N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide

C12H15NO3S — CID 115167016

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide
SMILESCN(C(=O)CS)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H15NO3S/c1-13(12(14)8-17)9-3-4-10-11(7-9)16-6-2-5-15-10/h3-4,7,17H,2,5-6,8H2,1H3
InChIKeyQOENSJLATZMMDW-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.74
Rot. Bonds2

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide (PubChem CID 115167016) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide
PubChem CID115167016
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide
SMILESCN(C(=O)CS)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H15NO3S/c1-13(12(14)8-17)9-3-4-10-11(7-9)16-6-2-5-15-10/h3-4,7,17H,2,5-6,8H2,1H3
InChIKeyQOENSJLATZMMDW-UHFFFAOYSA-N
XLogP1.74
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylacetamide
CID 115167015
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide
CID 82496768
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-sulfanylpropanamide
CID 115167712
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
CID 28794596
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide
CID 115167257
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
CID 110752776
N-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-methylacetamide
CID 69228367
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-phenylpropanamide
CID 110752814
N-(3,4-dihydro-2H-chromen-6-yl)-N-methyl-2-(methylamino)acetamide
CID 82496343
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-methyloxamide
CID 115191645
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-(2-methylphenyl)propanamide
CID 110752841
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide (CID 115167016) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide is CN(C(=O)CS)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide?
The InChIKey is QOENSJLATZMMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-13(12(14)8-17)9-3-4-10-11(7-9)16-6-2-5-15-10/h3-4,7,17H,2,5-6,8H2,1H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide has a molecular weight of 253.32 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide is sourced from PubChem (CID 115167016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).