3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]thiophene

C12H10BrClOS — CID 114320906

IUPAC3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]thiophene
SMILESClc1cccc(OCc2ccsc2)c1CBr
InChIInChI=1S/C12H10BrClOS/c13-6-10-11(14)2-1-3-12(10)15-7-9-4-5-16-8-9/h1-5,8H,6-7H2
InChIKeyYUJMSTCPIYRVOB-UHFFFAOYSA-N
MW317.63 g/mol
LogP4.88
Rot. Bonds4

About 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]thiophene

3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]thiophene (PubChem CID 114320906) has the molecular formula C12H10BrClOS and a molecular weight of 317.63 g/mol. Its IUPAC name is 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]thiophene.

Molecular Properties

Compound Name3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]thiophene
PubChem CID114320906
Molecular FormulaC12H10BrClOS
Molecular Weight317.63 g/mol
Exact Mass315.93
IUPAC Name3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]thiophene
SMILESClc1cccc(OCc2ccsc2)c1CBr
InChIInChI=1S/C12H10BrClOS/c13-6-10-11(14)2-1-3-12(10)15-7-9-4-5-16-8-9/h1-5,8H,6-7H2
InChIKeyYUJMSTCPIYRVOB-UHFFFAOYSA-N
XLogP4.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.63
LogP ≤ 54.88
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

3-[[3-chloro-2-(chloromethyl)phenoxy]methyl]thiophene
CID 114320741
[2-chloro-6-(thiophen-3-ylmethoxy)phenyl]methanamine
CID 114318379
N-[[2-chloro-6-(thiophen-3-ylmethoxy)phenyl]methyl]ethanamine
CID 114318984
2-(bromomethyl)-1-chloro-3-[(4-methylphenyl)methoxy]benzene
CID 113277003
3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-1-benzothiophene
CID 114320887
5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile
CID 107882638
2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4,5-dimethyl-1,3-thiazole
CID 113276966
5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 114320911
1-[(4-bromo-2-fluorophenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene
CID 113276980
2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene
CID 113276988
2-(bromomethyl)-1-chloro-3-(2,2-difluoro-2-phenylethoxy)benzene
CID 116789818
2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene
CID 114320876

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]thiophene?
The IUPAC name of 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]thiophene (CID 114320906) is 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]thiophene.
What is the SMILES notation for 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]thiophene?
The canonical SMILES for 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]thiophene is Clc1cccc(OCc2ccsc2)c1CBr.
What is the InChIKey of 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]thiophene?
The InChIKey is YUJMSTCPIYRVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClOS/c13-6-10-11(14)2-1-3-12(10)15-7-9-4-5-16-8-9/h1-5,8H,6-7H2.
What are the key properties of 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]thiophene?
3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]thiophene has a molecular weight of 317.63 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]thiophene is sourced from PubChem (CID 114320906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).