1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfanylethanol

C9H9BrClFOS — CID 106762014

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfanylethanol
SMILESCSCC(O)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C9H9BrClFOS/c1-14-4-7(13)5-2-3-6(10)8(11)9(5)12/h2-3,7,13H,4H2,1H3
InChIKeyCRHHECUZWJATBZ-UHFFFAOYSA-N
MW299.59 g/mol
LogP3.64
Rot. Bonds3

About 1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfanylethanol

1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfanylethanol (PubChem CID 106762014) has the molecular formula C9H9BrClFOS and a molecular weight of 299.59 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfanylethanol.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfanylethanol
PubChem CID106762014
Molecular FormulaC9H9BrClFOS
Molecular Weight299.59 g/mol
Exact Mass297.92
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfanylethanol
SMILESCSCC(O)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C9H9BrClFOS/c1-14-4-7(13)5-2-3-6(10)8(11)9(5)12/h2-3,7,13H,4H2,1H3
InChIKeyCRHHECUZWJATBZ-UHFFFAOYSA-N
XLogP3.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfonylethanol
CID 106765069
1-(4-bromo-3-chloro-2-fluorophenyl)hexan-1-ol
CID 106761382
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol
CID 106763745
1-(2,3-difluoro-4-methylphenyl)-2-methylsulfanylethanol
CID 107512869
1-(4-bromo-3-chloro-2-fluorophenyl)-2-pyridin-4-ylethanol
CID 106762011
(4-bromo-3-chloro-2-fluorophenyl)-cyclopropylmethanol
CID 106761352
[1-(4-bromo-3-chloro-2-fluorophenyl)-2-propan-2-ylsulfanylethyl]hydrazine
CID 106765272
1-(4-bromo-3-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 106762188
(4-bromo-3-chloro-2-fluorophenyl)-(4-methylphenyl)methanol
CID 106761323
1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
CID 106765023
(4-bromo-3-chloro-2-fluorophenyl)-(2,4,5-trimethyloxolan-3-yl)methanol
CID 106765094
[1-(4-bromo-3-chloro-2-fluorophenyl)-2-ethylbutyl]hydrazine
CID 106765455

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfanylethanol?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfanylethanol (CID 106762014) is 1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfanylethanol.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfanylethanol?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfanylethanol is CSCC(O)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfanylethanol?
The InChIKey is CRHHECUZWJATBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClFOS/c1-14-4-7(13)5-2-3-6(10)8(11)9(5)12/h2-3,7,13H,4H2,1H3.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfanylethanol?
1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfanylethanol has a molecular weight of 299.59 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfanylethanol is sourced from PubChem (CID 106762014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).