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

C16H15NO3S — CID 2121892

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15NO3S/c18-16(11-21-13-4-2-1-3-5-13)17-12-6-7-14-15(10-12)20-9-8-19-14/h1-7,10H,8-9,11H2,(H,17,18)
InChIKeyLDKXUCOQMBFBAS-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.19
Rot. Bonds4

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylsulfanylacetamide (PubChem CID 2121892) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylsulfanylacetamide
PubChem CID2121892
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15NO3S/c18-16(11-21-13-4-2-1-3-5-13)17-12-6-7-14-15(10-12)20-9-8-19-14/h1-7,10H,8-9,11H2,(H,17,18)
InChIKeyLDKXUCOQMBFBAS-UHFFFAOYSA-N
XLogP3.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylsulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylsulfanylacetamide (CID 2121892) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylsulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylsulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylsulfanylacetamide?
The InChIKey is LDKXUCOQMBFBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-16(11-21-13-4-2-1-3-5-13)17-12-6-7-14-15(10-12)20-9-8-19-14/h1-7,10H,8-9,11H2,(H,17,18).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylsulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylsulfanylacetamide has a molecular weight of 301.37 g/mol, XLogP of 3.19, 4 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)-2-phenylsulfanylacetamide is sourced from PubChem (CID 2121892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).