2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C14H19NO3S — CID 31848144

IUPAC2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCCCSCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO3S/c1-2-3-8-19-10-14(16)15-11-4-5-12-13(9-11)18-7-6-17-12/h4-5,9H,2-3,6-8,10H2,1H3,(H,15,16)
InChIKeyMVAWURVUNJAPLA-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.93
Rot. Bonds6

About 2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 31848144) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID31848144
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCCCSCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO3S/c1-2-3-8-19-10-14(16)15-11-4-5-12-13(9-11)18-7-6-17-12/h4-5,9H,2-3,6-8,10H2,1H3,(H,15,16)
InChIKeyMVAWURVUNJAPLA-UHFFFAOYSA-N
XLogP2.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.93
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

2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43236461
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)decanamide
CID 100923504
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 87033761
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(pentylamino)propanamide
CID 109032304
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylsulfanylpropylamino)acetamide
CID 63967352
N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 134064800
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2498407
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
ethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]sulfanylacetate
CID 16561606

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 31848144) is 2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is CCCCSCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is MVAWURVUNJAPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-2-3-8-19-10-14(16)15-11-4-5-12-13(9-11)18-7-6-17-12/h4-5,9H,2-3,6-8,10H2,1H3,(H,15,16).
What are the key properties of 2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 281.38 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 31848144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).