1-bromo-5-chloro-4-fluoro-2-(methylsulfanylmethoxy)benzene

C8H7BrClFOS — CID 131020668

IUPAC1-bromo-5-chloro-4-fluoro-2-(methylsulfanylmethoxy)benzene
SMILESCSCOc1cc(F)c(Cl)cc1Br
InChIInChI=1S/C8H7BrClFOS/c1-13-4-12-8-3-7(11)6(10)2-5(8)9/h2-3H,4H2,1H3
InChIKeyKZSXTLNGHASPJY-UHFFFAOYSA-N
MW285.57 g/mol
LogP3.94
Rot. Bonds3

About 1-bromo-5-chloro-4-fluoro-2-(methylsulfanylmethoxy)benzene

1-bromo-5-chloro-4-fluoro-2-(methylsulfanylmethoxy)benzene (PubChem CID 131020668) has the molecular formula C8H7BrClFOS and a molecular weight of 285.57 g/mol. Its IUPAC name is 1-bromo-5-chloro-4-fluoro-2-(methylsulfanylmethoxy)benzene.

Molecular Properties

Compound Name1-bromo-5-chloro-4-fluoro-2-(methylsulfanylmethoxy)benzene
PubChem CID131020668
Molecular FormulaC8H7BrClFOS
Molecular Weight285.57 g/mol
Exact Mass283.91
IUPAC Name1-bromo-5-chloro-4-fluoro-2-(methylsulfanylmethoxy)benzene
SMILESCSCOc1cc(F)c(Cl)cc1Br
InChIInChI=1S/C8H7BrClFOS/c1-13-4-12-8-3-7(11)6(10)2-5(8)9/h2-3H,4H2,1H3
InChIKeyKZSXTLNGHASPJY-UHFFFAOYSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.57
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-4-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
CID 114042814
N-[2-(2-bromo-4-chloro-5-fluorophenoxy)ethyl]-2-methylbutan-2-amine
CID 114042841
(Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid
CID 114042584
4-(2-bromo-4-chloro-5-fluorophenoxy)-2-chloro-5-fluoropyrimidine
CID 114042647
4-(2-bromo-4-chloro-5-fluorophenoxy)butanehydrazide
CID 114042852
4-[(2-bromo-4-chloro-5-fluorophenoxy)methyl]-N-methylthiadiazol-5-amine
CID 114042774
2-(2-bromo-4-chloro-5-fluorophenoxy)-4-(chloromethyl)-3-fluoropyridine
CID 114042760
5-chloro-2-(2,5-dibromo-4-methoxyphenoxy)-4-fluoroaniline
CID 79416403
[4-(2-bromo-4-chloro-5-fluorophenoxy)pyrimidin-5-yl]methanol
CID 114215368
[2-[(2-bromo-4-chloro-5-fluorophenoxy)methyl]-4-pyridinyl]hydrazine
CID 114042777
3-(2-bromo-4-chloro-5-fluorophenoxy)-4,4,4-trifluorobutanoic acid
CID 114042848
1-bromo-5-chloro-2-[2-chloro-6-(chloromethyl)phenoxy]-4-fluorobenzene
CID 114068078

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-chloro-4-fluoro-2-(methylsulfanylmethoxy)benzene?
The IUPAC name of 1-bromo-5-chloro-4-fluoro-2-(methylsulfanylmethoxy)benzene (CID 131020668) is 1-bromo-5-chloro-4-fluoro-2-(methylsulfanylmethoxy)benzene.
What is the SMILES notation for 1-bromo-5-chloro-4-fluoro-2-(methylsulfanylmethoxy)benzene?
The canonical SMILES for 1-bromo-5-chloro-4-fluoro-2-(methylsulfanylmethoxy)benzene is CSCOc1cc(F)c(Cl)cc1Br.
What is the InChIKey of 1-bromo-5-chloro-4-fluoro-2-(methylsulfanylmethoxy)benzene?
The InChIKey is KZSXTLNGHASPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClFOS/c1-13-4-12-8-3-7(11)6(10)2-5(8)9/h2-3H,4H2,1H3.
What are the key properties of 1-bromo-5-chloro-4-fluoro-2-(methylsulfanylmethoxy)benzene?
1-bromo-5-chloro-4-fluoro-2-(methylsulfanylmethoxy)benzene has a molecular weight of 285.57 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-chloro-4-fluoro-2-(methylsulfanylmethoxy)benzene is sourced from PubChem (CID 131020668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).