3-[(4-butan-2-ylsulfanylphenoxy)methyl]-1,4-benzodioxine

C19H20O3S — CID 23321226

IUPAC3-[(4-butan-2-ylsulfanylphenoxy)methyl]-1,4-benzodioxine
SMILESCCC(C)Sc1ccc(OCC2=COc3ccccc3O2)cc1
InChIInChI=1S/C19H20O3S/c1-3-14(2)23-17-10-8-15(9-11-17)20-12-16-13-21-18-6-4-5-7-19(18)22-16/h4-11,13-14H,3,12H2,1-2H3
InChIKeySEGOATZPMVORGN-UHFFFAOYSA-N
MW328.43 g/mol
LogP5.27
Rot. Bonds6

About 3-[(4-butan-2-ylsulfanylphenoxy)methyl]-1,4-benzodioxine

3-[(4-butan-2-ylsulfanylphenoxy)methyl]-1,4-benzodioxine (PubChem CID 23321226) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is 3-[(4-butan-2-ylsulfanylphenoxy)methyl]-1,4-benzodioxine.

Molecular Properties

Compound Name3-[(4-butan-2-ylsulfanylphenoxy)methyl]-1,4-benzodioxine
PubChem CID23321226
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name3-[(4-butan-2-ylsulfanylphenoxy)methyl]-1,4-benzodioxine
SMILESCCC(C)Sc1ccc(OCC2=COc3ccccc3O2)cc1
InChIInChI=1S/C19H20O3S/c1-3-14(2)23-17-10-8-15(9-11-17)20-12-16-13-21-18-6-4-5-7-19(18)22-16/h4-11,13-14H,3,12H2,1-2H3
InChIKeySEGOATZPMVORGN-UHFFFAOYSA-N
XLogP5.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
1-(4-butan-2-ylsulfanylphenoxy)ethanol
CID 70445939
2-(4-butan-2-ylsulfanylphenoxy)propan-1-amine
CID 19816569
3-(4-butan-2-ylsulfanylphenoxy)propane-1-sulfonic acid
CID 54405286
1-butan-2-yloxy-4-[2,4-dibromo-3-(4-butan-2-ylsulfanylphenoxy)-2-methylbutoxy]benzene
CID 57065290
1-(4-phenylmethoxyphenyl)propan-1-amine
CID 16795854
2-(4-butan-2-ylsulfanylphenyl)sulfanylethanol
CID 15662558
N-[2-(4-butan-2-ylsulfanylphenoxy)propoxy]propan-1-imine
CID 88668793
1-butan-2-ylsulfanyl-4-isocyanatobenzene
CID 20591456
1-phenylmethoxy-4-(2-propan-2-yloxyethoxy)benzene
CID 58914302
1-(2-butan-2-ylsulfanylphenyl)propan-1-amine
CID 112678521
1-(1-chloropropylsulfanyl)-4-methoxybenzene
CID 67755677

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butan-2-ylsulfanylphenoxy)methyl]-1,4-benzodioxine?
The IUPAC name of 3-[(4-butan-2-ylsulfanylphenoxy)methyl]-1,4-benzodioxine (CID 23321226) is 3-[(4-butan-2-ylsulfanylphenoxy)methyl]-1,4-benzodioxine.
What is the SMILES notation for 3-[(4-butan-2-ylsulfanylphenoxy)methyl]-1,4-benzodioxine?
The canonical SMILES for 3-[(4-butan-2-ylsulfanylphenoxy)methyl]-1,4-benzodioxine is CCC(C)Sc1ccc(OCC2=COc3ccccc3O2)cc1.
What is the InChIKey of 3-[(4-butan-2-ylsulfanylphenoxy)methyl]-1,4-benzodioxine?
The InChIKey is SEGOATZPMVORGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c1-3-14(2)23-17-10-8-15(9-11-17)20-12-16-13-21-18-6-4-5-7-19(18)22-16/h4-11,13-14H,3,12H2,1-2H3.
What are the key properties of 3-[(4-butan-2-ylsulfanylphenoxy)methyl]-1,4-benzodioxine?
3-[(4-butan-2-ylsulfanylphenoxy)methyl]-1,4-benzodioxine has a molecular weight of 328.43 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butan-2-ylsulfanylphenoxy)methyl]-1,4-benzodioxine is sourced from PubChem (CID 23321226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).