3-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]thiophene

C14H15BrOS — CID 112614183

IUPAC3-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]thiophene
SMILESCc1cccc(CBr)c1OCCc1ccsc1
InChIInChI=1S/C14H15BrOS/c1-11-3-2-4-13(9-15)14(11)16-7-5-12-6-8-17-10-12/h2-4,6,8,10H,5,7,9H2,1H3
InChIKeyOOXITJQDFOKAQT-UHFFFAOYSA-N
MW311.24 g/mol
LogP4.57
Rot. Bonds5

About 3-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]thiophene

3-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]thiophene (PubChem CID 112614183) has the molecular formula C14H15BrOS and a molecular weight of 311.24 g/mol. Its IUPAC name is 3-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]thiophene.

Molecular Properties

Compound Name3-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]thiophene
PubChem CID112614183
Molecular FormulaC14H15BrOS
Molecular Weight311.24 g/mol
Exact Mass310.00
IUPAC Name3-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]thiophene
SMILESCc1cccc(CBr)c1OCCc1ccsc1
InChIInChI=1S/C14H15BrOS/c1-11-3-2-4-13(9-15)14(11)16-7-5-12-6-8-17-10-12/h2-4,6,8,10H,5,7,9H2,1H3
InChIKeyOOXITJQDFOKAQT-UHFFFAOYSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 54.57
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

N-[[3-methyl-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-1-amine
CID 115952763
3-methyl-2-(2-thiophen-3-ylethoxy)benzaldehyde
CID 112611083
1-(bromomethyl)-3-methyl-2-(4-phenylbutoxy)benzene
CID 114334011
[3-chloro-2-(2-thiophen-3-ylethoxy)phenyl]methanamine
CID 112607618
1-(bromomethyl)-2-hexoxy-3-methylbenzene
CID 112614137
1-(bromomethyl)-3-methyl-2-octoxybenzene
CID 112614072
N-[[3-chloro-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-2-amine
CID 115954535
4-[[2-(bromomethyl)-6-methylphenoxy]methyl]phenol
CID 112614206
1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene
CID 112614188
3-[2-(2-ethylphenoxy)ethyl]thiophene
CID 64764009
5-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]-1-methylpyrazole
CID 103003812
[3-methyl-2-(2-phenylethoxy)phenyl]methanamine
CID 112607242

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]thiophene?
The IUPAC name of 3-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]thiophene (CID 112614183) is 3-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]thiophene.
What is the SMILES notation for 3-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]thiophene?
The canonical SMILES for 3-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]thiophene is Cc1cccc(CBr)c1OCCc1ccsc1.
What is the InChIKey of 3-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]thiophene?
The InChIKey is OOXITJQDFOKAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrOS/c1-11-3-2-4-13(9-15)14(11)16-7-5-12-6-8-17-10-12/h2-4,6,8,10H,5,7,9H2,1H3.
What are the key properties of 3-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]thiophene?
3-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]thiophene has a molecular weight of 311.24 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]thiophene is sourced from PubChem (CID 112614183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).