2-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene

C15H16Br2O2S — CID 63441726

IUPAC2-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene
SMILESCCOc1cc(Br)c(C(Br)c2cccs2)cc1OCC
InChIInChI=1S/C15H16Br2O2S/c1-3-18-12-8-10(11(16)9-13(12)19-4-2)15(17)14-6-5-7-20-14/h5-9,15H,3-4H2,1-2H3
InChIKeyNTFAJKIWLXBSGF-UHFFFAOYSA-N
MW420.17 g/mol
LogP5.79
Rot. Bonds6

About 2-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene

2-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene (PubChem CID 63441726) has the molecular formula C15H16Br2O2S and a molecular weight of 420.17 g/mol. Its IUPAC name is 2-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name2-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene
PubChem CID63441726
Molecular FormulaC15H16Br2O2S
Molecular Weight420.17 g/mol
Exact Mass417.92
IUPAC Name2-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene
SMILESCCOc1cc(Br)c(C(Br)c2cccs2)cc1OCC
InChIInChI=1S/C15H16Br2O2S/c1-3-18-12-8-10(11(16)9-13(12)19-4-2)15(17)14-6-5-7-20-14/h5-9,15H,3-4H2,1-2H3
InChIKeyNTFAJKIWLXBSGF-UHFFFAOYSA-N
XLogP5.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.17
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4,5-diethoxyphenyl)-thiophen-2-ylmethanamine
CID 43464721
3-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene
CID 63441143
2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]thiophene
CID 61085407
1-bromo-2-(1-bromo-2,2-difluoroethyl)-4,5-diethoxybenzene
CID 103514520
(1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine
CID 82759031
(2-bromo-4,5-diethoxyphenyl)-(3-chlorothiophen-2-yl)methanol
CID 80644142
2-(3,4-diethoxyphenyl)-1-thiophen-2-ylethanamine
CID 21157649
2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene
CID 63543455
1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene
CID 63441595
(S)-(4-bromo-2,5-dimethoxyphenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171214723
1-bromo-2-(1-chloro-2-ethylbutyl)-4,5-diethoxybenzene
CID 63433283
2-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxythiophene
CID 81124391

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene?
The IUPAC name of 2-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene (CID 63441726) is 2-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene.
What is the SMILES notation for 2-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene?
The canonical SMILES for 2-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene is CCOc1cc(Br)c(C(Br)c2cccs2)cc1OCC.
What is the InChIKey of 2-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene?
The InChIKey is NTFAJKIWLXBSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2O2S/c1-3-18-12-8-10(11(16)9-13(12)19-4-2)15(17)14-6-5-7-20-14/h5-9,15H,3-4H2,1-2H3.
What are the key properties of 2-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene?
2-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene has a molecular weight of 420.17 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene is sourced from PubChem (CID 63441726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).