6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine

C12H15BrO2S — CID 115478209

IUPAC6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine
SMILESBrCCCCSc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H15BrO2S/c13-5-1-2-8-16-10-3-4-11-12(9-10)15-7-6-14-11/h3-4,9H,1-2,5-8H2
InChIKeyOKLFYISIJUDCIC-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.72
Rot. Bonds5

About 6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine

6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 115478209) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is 6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID115478209
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine
SMILESBrCCCCSc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H15BrO2S/c13-5-1-2-8-16-10-3-4-11-12(9-10)15-7-6-14-11/h3-4,9H,1-2,5-8H2
InChIKeyOKLFYISIJUDCIC-UHFFFAOYSA-N
XLogP3.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 113318547
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2,2-dimethylhexan-1-amine
CID 106713347
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine
CID 115479339
N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]aniline
CID 115479007
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one
CID 113434111
4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride
CID 100988044
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethoxy]ethanol
CID 78994247
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylbutan-2-ol
CID 79671257
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]pyrazol-3-amine
CID 115478402
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one
CID 113434087
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine
CID 115479005
N-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine
CID 113318449

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine (CID 115478209) is 6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine is BrCCCCSc1ccc2c(c1)OCCO2.
What is the InChIKey of 6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is OKLFYISIJUDCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c13-5-1-2-8-16-10-3-4-11-12(9-10)15-7-6-14-11/h3-4,9H,1-2,5-8H2.
What are the key properties of 6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine?
6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 303.22 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 115478209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).