2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene

C16H19BrO2S — CID 63543455

IUPAC2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene
SMILESCCOc1ccc(C(Br)Cc2cccs2)cc1OCC
InChIInChI=1S/C16H19BrO2S/c1-3-18-15-8-7-12(10-16(15)19-4-2)14(17)11-13-6-5-9-20-13/h5-10,14H,3-4,11H2,1-2H3
InChIKeyALMORDRFOWNEBM-UHFFFAOYSA-N
MW355.30 g/mol
LogP5.22
Rot. Bonds7

About 2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene

2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene (PubChem CID 63543455) has the molecular formula C16H19BrO2S and a molecular weight of 355.30 g/mol. Its IUPAC name is 2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene.

Molecular Properties

Compound Name2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene
PubChem CID63543455
Molecular FormulaC16H19BrO2S
Molecular Weight355.30 g/mol
Exact Mass354.03
IUPAC Name2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene
SMILESCCOc1ccc(C(Br)Cc2cccs2)cc1OCC
InChIInChI=1S/C16H19BrO2S/c1-3-18-15-8-7-12(10-16(15)19-4-2)14(17)11-13-6-5-9-20-13/h5-10,14H,3-4,11H2,1-2H3
InChIKeyALMORDRFOWNEBM-UHFFFAOYSA-N
XLogP5.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.30
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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Related Compounds

2-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
CID 55149924
2-[2-bromo-2-(3-fluoro-4-methoxyphenyl)ethyl]thiophene
CID 63018350
4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene
CID 63442286
2-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]thiophene
CID 63017617
2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]thiophene
CID 63543624
1-(3,4-dimethoxyphenyl)-2-thiophen-2-ylethanol
CID 55136258
2-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]thiophene
CID 55149169
2-(2-bromo-3-methylpentyl)thiophene
CID 63017436
2-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]thiophene
CID 28535748
4-(1-bromo-2,2-difluoroethyl)-1,2-diethoxybenzene
CID 103514497
N-[2-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 9418935
3,4-diethoxy-N-ethyl-N-(thiophen-2-ylmethyl)benzamide
CID 78801031

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene?
The IUPAC name of 2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene (CID 63543455) is 2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene.
What is the SMILES notation for 2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene?
The canonical SMILES for 2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene is CCOc1ccc(C(Br)Cc2cccs2)cc1OCC.
What is the InChIKey of 2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene?
The InChIKey is ALMORDRFOWNEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO2S/c1-3-18-15-8-7-12(10-16(15)19-4-2)14(17)11-13-6-5-9-20-13/h5-10,14H,3-4,11H2,1-2H3.
What are the key properties of 2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene?
2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene has a molecular weight of 355.30 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene is sourced from PubChem (CID 63543455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).