7-[bromo-(3-ethylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine

C15H14BrClO2S — CID 79976186

IUPAC7-[bromo-(3-ethylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESCCc1ccsc1C(Br)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C15H14BrClO2S/c1-2-9-3-6-20-15(9)14(16)10-7-12-13(8-11(10)17)19-5-4-18-12/h3,6-8,14H,2,4-5H2,1H3
InChIKeyYGKPCFWEAVSDHV-UHFFFAOYSA-N
MW373.70 g/mol
LogP5.22
Rot. Bonds3

About 7-[bromo-(3-ethylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine

7-[bromo-(3-ethylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine (PubChem CID 79976186) has the molecular formula C15H14BrClO2S and a molecular weight of 373.70 g/mol. Its IUPAC name is 7-[bromo-(3-ethylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-[bromo-(3-ethylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
PubChem CID79976186
Molecular FormulaC15H14BrClO2S
Molecular Weight373.70 g/mol
Exact Mass371.96
IUPAC Name7-[bromo-(3-ethylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESCCc1ccsc1C(Br)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C15H14BrClO2S/c1-2-9-3-6-20-15(9)14(16)10-7-12-13(8-11(10)17)19-5-4-18-12/h3,6-8,14H,2,4-5H2,1H3
InChIKeyYGKPCFWEAVSDHV-UHFFFAOYSA-N
XLogP5.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.70
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(3-ethylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-[bromo-(3-ethylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine (CID 79976186) is 7-[bromo-(3-ethylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-[bromo-(3-ethylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-[bromo-(3-ethylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine is CCc1ccsc1C(Br)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 7-[bromo-(3-ethylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is YGKPCFWEAVSDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClO2S/c1-2-9-3-6-20-15(9)14(16)10-7-12-13(8-11(10)17)19-5-4-18-12/h3,6-8,14H,2,4-5H2,1H3.
What are the key properties of 7-[bromo-(3-ethylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
7-[bromo-(3-ethylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 373.70 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(3-ethylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 79976186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).