(E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-propylsulfonylprop-2-enenitrile

C14H16N2O4S — CID 2820951

IUPAC(E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-propylsulfonylprop-2-enenitrile
SMILESCCCS(=O)(=O)/C(C#N)=C/Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16N2O4S/c1-2-7-21(17,18)12(9-15)10-16-11-3-4-13-14(8-11)20-6-5-19-13/h3-4,8,10,16H,2,5-7H2,1H3/b12-10+
InChIKeyXDJJHQYDZOSLPT-ZRDIBKRKSA-N
MW308.36 g/mol
LogP2.06
Rot. Bonds5

About (E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-propylsulfonylprop-2-enenitrile

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-propylsulfonylprop-2-enenitrile (PubChem CID 2820951) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-propylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-propylsulfonylprop-2-enenitrile
PubChem CID2820951
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-propylsulfonylprop-2-enenitrile
SMILESCCCS(=O)(=O)/C(C#N)=C/Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16N2O4S/c1-2-7-21(17,18)12(9-15)10-16-11-3-4-13-14(8-11)20-6-5-19-13/h3-4,8,10,16H,2,5-7H2,1H3/b12-10+
InChIKeyXDJJHQYDZOSLPT-ZRDIBKRKSA-N
XLogP2.06
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-propylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-propylsulfonylprop-2-enenitrile (CID 2820951) is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-propylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-propylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-propylsulfonylprop-2-enenitrile is CCCS(=O)(=O)/C(C#N)=C/Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-propylsulfonylprop-2-enenitrile?
The InChIKey is XDJJHQYDZOSLPT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-2-7-21(17,18)12(9-15)10-16-11-3-4-13-14(8-11)20-6-5-19-13/h3-4,8,10,16H,2,5-7H2,1H3/b12-10+.
What are the key properties of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-propylsulfonylprop-2-enenitrile?
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-propylsulfonylprop-2-enenitrile has a molecular weight of 308.36 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-propylsulfonylprop-2-enenitrile is sourced from PubChem (CID 2820951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).