5-bromo-7-decyl-2,3-dihydrothieno[3,4-b][1,4]dioxine

C16H25BrO2S — CID 138745204

IUPAC5-bromo-7-decyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCCCCCc1sc(Br)c2c1OCCO2
InChIInChI=1S/C16H25BrO2S/c1-2-3-4-5-6-7-8-9-10-13-14-15(16(17)20-13)19-12-11-18-14/h2-12H2,1H3
InChIKeyJDFIZINUWQDVSC-UHFFFAOYSA-N
MW361.35 g/mol
LogP5.97
Rot. Bonds9

About 5-bromo-7-decyl-2,3-dihydrothieno[3,4-b][1,4]dioxine

5-bromo-7-decyl-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 138745204) has the molecular formula C16H25BrO2S and a molecular weight of 361.35 g/mol. Its IUPAC name is 5-bromo-7-decyl-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5-bromo-7-decyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID138745204
Molecular FormulaC16H25BrO2S
Molecular Weight361.35 g/mol
Exact Mass360.08
IUPAC Name5-bromo-7-decyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCCCCCc1sc(Br)c2c1OCCO2
InChIInChI=1S/C16H25BrO2S/c1-2-3-4-5-6-7-8-9-10-13-14-15(16(17)20-13)19-12-11-18-14/h2-12H2,1H3
InChIKeyJDFIZINUWQDVSC-UHFFFAOYSA-N
XLogP5.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.35
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Thieno[3,4-b]-1,4-dioxin, 5-hexyl-2,3-dihydro-
CID 11020600
5,7-Dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18716605
5-Bromo-7-[(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 59591619
Tributyl-(7-dodecyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)stannane
CID 135078401
2-Tri-n-butylstannyl-5-n-hexyl-3,4-ethylenedioxythiophene
CID 11071330
5,7-Diethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18346348
5,7-Diethyl-2,3-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18346349
5,7-Diethyl-3-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18346350
2,3,5,7-Tetramethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18716601
3,5,7-Trimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18716603
5-Heptyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 57603906
5-Ethyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 57709718

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-decyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5-bromo-7-decyl-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 138745204) is 5-bromo-7-decyl-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5-bromo-7-decyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5-bromo-7-decyl-2,3-dihydrothieno[3,4-b][1,4]dioxine is CCCCCCCCCCc1sc(Br)c2c1OCCO2.
What is the InChIKey of 5-bromo-7-decyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is JDFIZINUWQDVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO2S/c1-2-3-4-5-6-7-8-9-10-13-14-15(16(17)20-13)19-12-11-18-14/h2-12H2,1H3.
What are the key properties of 5-bromo-7-decyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5-bromo-7-decyl-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 361.35 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-decyl-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 138745204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).