2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene

C16H18BrClS — CID 66042924

IUPAC2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene
SMILESCCc1ccc(CC(CBr)Cc2cccc(Cl)c2)s1
InChIInChI=1S/C16H18BrClS/c1-2-15-6-7-16(19-15)10-13(11-17)8-12-4-3-5-14(18)9-12/h3-7,9,13H,2,8,10-11H2,1H3
InChIKeyYDMAHQNANKMQLS-UHFFFAOYSA-N
MW357.74 g/mol
LogP5.76
Rot. Bonds6

About 2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene

2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene (PubChem CID 66042924) has the molecular formula C16H18BrClS and a molecular weight of 357.74 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene
PubChem CID66042924
Molecular FormulaC16H18BrClS
Molecular Weight357.74 g/mol
Exact Mass356.00
IUPAC Name2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene
SMILESCCc1ccc(CC(CBr)Cc2cccc(Cl)c2)s1
InChIInChI=1S/C16H18BrClS/c1-2-15-6-7-16(19-15)10-13(11-17)8-12-4-3-5-14(18)9-12/h3-7,9,13H,2,8,10-11H2,1H3
InChIKeyYDMAHQNANKMQLS-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.74
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
CID 66040904
1-bromo-3-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]benzene
CID 66041720
2-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]thiophene
CID 66048354
2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene
CID 66043340
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene
CID 66042525
1-[2-(bromomethyl)octyl]-3-chlorobenzene
CID 66042522
2-(3-chlorophenyl)-1-(5-ethylthiophen-2-yl)-N-methylethanamine
CID 62504774
2-[(3-chlorophenyl)methyl]-3-(5-chlorothiophen-2-yl)-N-propylpropan-1-amine
CID 63522811
2-(2-benzyl-3-chloropropyl)-5-ethylthiophene
CID 66036527
2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-1-methoxy-4-methylbenzene
CID 66043726
1-[2-(bromomethyl)-5-methoxypentyl]-3-chlorobenzene
CID 66040719
5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2-methyltetrazole
CID 107058150

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene?
The IUPAC name of 2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene (CID 66042924) is 2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene.
What is the SMILES notation for 2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene?
The canonical SMILES for 2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene is CCc1ccc(CC(CBr)Cc2cccc(Cl)c2)s1.
What is the InChIKey of 2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene?
The InChIKey is YDMAHQNANKMQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClS/c1-2-15-6-7-16(19-15)10-13(11-17)8-12-4-3-5-14(18)9-12/h3-7,9,13H,2,8,10-11H2,1H3.
What are the key properties of 2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene?
2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene has a molecular weight of 357.74 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene is sourced from PubChem (CID 66042924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).