4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene

C15H14BrClOS — CID 79221926

IUPAC4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene
SMILESClc1cc(CBr)ccc1OCCSc1ccccc1
InChIInChI=1S/C15H14BrClOS/c16-11-12-6-7-15(14(17)10-12)18-8-9-19-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2
InChIKeyFEDOLRAKHPUKPD-UHFFFAOYSA-N
MW357.70 g/mol
LogP5.41
Rot. Bonds6

About 4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene

4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene (PubChem CID 79221926) has the molecular formula C15H14BrClOS and a molecular weight of 357.70 g/mol. Its IUPAC name is 4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene.

Molecular Properties

Compound Name4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene
PubChem CID79221926
Molecular FormulaC15H14BrClOS
Molecular Weight357.70 g/mol
Exact Mass355.96
IUPAC Name4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene
SMILESClc1cc(CBr)ccc1OCCSc1ccccc1
InChIInChI=1S/C15H14BrClOS/c16-11-12-6-7-15(14(17)10-12)18-8-9-19-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2
InChIKeyFEDOLRAKHPUKPD-UHFFFAOYSA-N
XLogP5.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.70
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)benzene
CID 79222083
4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene
CID 63535725
1,4-dichloro-2-(2-phenylsulfanylethoxy)benzene
CID 78910752
4-(bromomethyl)-2-chloro-1-(4,4,4-trifluorobutoxy)benzene
CID 115514421
5-chloro-2-(2-phenylsulfanylethoxy)benzaldehyde
CID 79222426
4-chloro-2-(2-phenylsulfanylethoxy)aniline
CID 79211920
1-chloro-2-(chloromethyl)-3-(2-phenylsulfanylethoxy)benzene
CID 114320786
N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 65021993
3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde
CID 79222127
1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]naphthalene
CID 63534211
2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 107692627
(1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 79212985

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene?
The IUPAC name of 4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene (CID 79221926) is 4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene.
What is the SMILES notation for 4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene?
The canonical SMILES for 4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene is Clc1cc(CBr)ccc1OCCSc1ccccc1.
What is the InChIKey of 4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene?
The InChIKey is FEDOLRAKHPUKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClOS/c16-11-12-6-7-15(14(17)10-12)18-8-9-19-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2.
What are the key properties of 4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene?
4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene has a molecular weight of 357.70 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene is sourced from PubChem (CID 79221926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).