3-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-methylthiophene

C14H14BrClOS — CID 79808236

IUPAC3-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-methylthiophene
SMILESCCOc1ccc(Br)cc1C(Cl)c1cscc1C
InChIInChI=1S/C14H14BrClOS/c1-3-17-13-5-4-10(15)6-11(13)14(16)12-8-18-7-9(12)2/h4-8,14H,3H2,1-2H3
InChIKeyGJQIEKZXBTUHAF-UHFFFAOYSA-N
MW345.69 g/mol
LogP5.55
Rot. Bonds4

About 3-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-methylthiophene

3-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-methylthiophene (PubChem CID 79808236) has the molecular formula C14H14BrClOS and a molecular weight of 345.69 g/mol. Its IUPAC name is 3-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-methylthiophene.

Molecular Properties

Compound Name3-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-methylthiophene
PubChem CID79808236
Molecular FormulaC14H14BrClOS
Molecular Weight345.69 g/mol
Exact Mass343.96
IUPAC Name3-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-methylthiophene
SMILESCCOc1ccc(Br)cc1C(Cl)c1cscc1C
InChIInChI=1S/C14H14BrClOS/c1-3-17-13-5-4-10(15)6-11(13)14(16)12-8-18-7-9(12)2/h4-8,14H,3H2,1-2H3
InChIKeyGJQIEKZXBTUHAF-UHFFFAOYSA-N
XLogP5.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.69
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]thiophene
CID 63434185
4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63434442
4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene
CID 63434314
1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene
CID 63434698
2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]furan
CID 63434186
1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene
CID 81461836
2-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-3-ethylthiophene
CID 79975271
(5-bromo-2-ethoxyphenyl)-(5-bromo-2-methylphenyl)methanol
CID 65306945
N-[(5-bromo-2-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine
CID 103400860
1-bromo-4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63434564
(5-bromo-2-ethoxyphenyl)-(4-bromophenyl)methanol
CID 61081643
4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene
CID 55200436

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-methylthiophene?
The IUPAC name of 3-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-methylthiophene (CID 79808236) is 3-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-methylthiophene.
What is the SMILES notation for 3-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-methylthiophene?
The canonical SMILES for 3-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-methylthiophene is CCOc1ccc(Br)cc1C(Cl)c1cscc1C.
What is the InChIKey of 3-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-methylthiophene?
The InChIKey is GJQIEKZXBTUHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClOS/c1-3-17-13-5-4-10(15)6-11(13)14(16)12-8-18-7-9(12)2/h4-8,14H,3H2,1-2H3.
What are the key properties of 3-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-methylthiophene?
3-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-methylthiophene has a molecular weight of 345.69 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-methylthiophene is sourced from PubChem (CID 79808236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).