2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene

C15H16BrClOS — CID 66043340

IUPAC2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene
SMILESCOc1cccc(CC(CBr)Cc2ccc(Cl)s2)c1
InChIInChI=1S/C15H16BrClOS/c1-18-13-4-2-3-11(8-13)7-12(10-16)9-14-5-6-15(17)19-14/h2-6,8,12H,7,9-10H2,1H3
InChIKeyBXZBMEBCJGOQGA-UHFFFAOYSA-N
MW359.72 g/mol
LogP5.21
Rot. Bonds6

About 2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene

2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene (PubChem CID 66043340) has the molecular formula C15H16BrClOS and a molecular weight of 359.72 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene
PubChem CID66043340
Molecular FormulaC15H16BrClOS
Molecular Weight359.72 g/mol
Exact Mass357.98
IUPAC Name2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene
SMILESCOc1cccc(CC(CBr)Cc2ccc(Cl)s2)c1
InChIInChI=1S/C15H16BrClOS/c1-18-13-4-2-3-11(8-13)7-12(10-16)9-14-5-6-15(17)19-14/h2-6,8,12H,7,9-10H2,1H3
InChIKeyBXZBMEBCJGOQGA-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.72
LogP ≤ 55.21
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

1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene
CID 115984617
2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene
CID 66042924
1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene
CID 66043341
1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene
CID 66041331
1-[2-(bromomethyl)-5-methoxypentyl]-3-methoxybenzene
CID 66041333
5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
CID 66043139
5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2,2-dimethyloxolane
CID 116525234
2-[(5-chlorothiophen-2-yl)methyl]-3-(3-fluorophenyl)propan-1-amine
CID 62529799
2-[(3-bromophenyl)methyl]-3-(5-chlorothiophen-2-yl)-N-methylpropan-1-amine
CID 63521745
4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole
CID 107058155
2-[(4-bromothiophen-2-yl)methyl]-3-(3-methoxyphenyl)propan-1-amine
CID 55083986
1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene
CID 103985127

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene?
The IUPAC name of 2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene (CID 66043340) is 2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene.
What is the SMILES notation for 2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene?
The canonical SMILES for 2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene is COc1cccc(CC(CBr)Cc2ccc(Cl)s2)c1.
What is the InChIKey of 2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene?
The InChIKey is BXZBMEBCJGOQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClOS/c1-18-13-4-2-3-11(8-13)7-12(10-16)9-14-5-6-15(17)19-14/h2-6,8,12H,7,9-10H2,1H3.
What are the key properties of 2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene?
2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene has a molecular weight of 359.72 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene is sourced from PubChem (CID 66043340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).