6-bromo-7-[[(E)-3-phenylprop-2-enyl]sulfinylmethyl]-2,3-dihydro-1,4-benzodioxine

C18H17BrO3S — CID 75414170

IUPAC6-bromo-7-[[(E)-3-phenylprop-2-enyl]sulfinylmethyl]-2,3-dihydro-1,4-benzodioxine
SMILESO=S(C/C=C/c1ccccc1)Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C18H17BrO3S/c19-16-12-18-17(21-8-9-22-18)11-15(16)13-23(20)10-4-7-14-5-2-1-3-6-14/h1-7,11-12H,8-10,13H2/b7-4+
InChIKeyWYIKTHVVEXQIKL-QPJJXVBHSA-N
MW393.30 g/mol
LogP4.18
Rot. Bonds5

About 6-bromo-7-[[(E)-3-phenylprop-2-enyl]sulfinylmethyl]-2,3-dihydro-1,4-benzodioxine

6-bromo-7-[[(E)-3-phenylprop-2-enyl]sulfinylmethyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 75414170) has the molecular formula C18H17BrO3S and a molecular weight of 393.30 g/mol. Its IUPAC name is 6-bromo-7-[[(E)-3-phenylprop-2-enyl]sulfinylmethyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-[[(E)-3-phenylprop-2-enyl]sulfinylmethyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID75414170
Molecular FormulaC18H17BrO3S
Molecular Weight393.30 g/mol
Exact Mass392.01
IUPAC Name6-bromo-7-[[(E)-3-phenylprop-2-enyl]sulfinylmethyl]-2,3-dihydro-1,4-benzodioxine
SMILESO=S(C/C=C/c1ccccc1)Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C18H17BrO3S/c19-16-12-18-17(21-8-9-22-18)11-15(16)13-23(20)10-4-7-14-5-2-1-3-6-14/h1-7,11-12H,8-10,13H2/b7-4+
InChIKeyWYIKTHVVEXQIKL-QPJJXVBHSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[[(E)-3-phenylprop-2-enyl]sulfinylmethyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-[[(E)-3-phenylprop-2-enyl]sulfinylmethyl]-2,3-dihydro-1,4-benzodioxine (CID 75414170) is 6-bromo-7-[[(E)-3-phenylprop-2-enyl]sulfinylmethyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-[[(E)-3-phenylprop-2-enyl]sulfinylmethyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-[[(E)-3-phenylprop-2-enyl]sulfinylmethyl]-2,3-dihydro-1,4-benzodioxine is O=S(C/C=C/c1ccccc1)Cc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 6-bromo-7-[[(E)-3-phenylprop-2-enyl]sulfinylmethyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is WYIKTHVVEXQIKL-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H17BrO3S/c19-16-12-18-17(21-8-9-22-18)11-15(16)13-23(20)10-4-7-14-5-2-1-3-6-14/h1-7,11-12H,8-10,13H2/b7-4+.
What are the key properties of 6-bromo-7-[[(E)-3-phenylprop-2-enyl]sulfinylmethyl]-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-[[(E)-3-phenylprop-2-enyl]sulfinylmethyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 393.30 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[[(E)-3-phenylprop-2-enyl]sulfinylmethyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 75414170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).