1-(4-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol

C13H18BrFOS — CID 65135215

IUPAC1-(4-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
SMILESCC(C)CSCC(O)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H18BrFOS/c1-9(2)7-17-8-12(16)5-10-3-4-11(14)6-13(10)15/h3-4,6,9,12,16H,5,7-8H2,1-2H3
InChIKeyZBKXYCSJSLGJSC-UHFFFAOYSA-N
MW321.25 g/mol
LogP3.88
Rot. Bonds6

About 1-(4-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol

1-(4-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol (PubChem CID 65135215) has the molecular formula C13H18BrFOS and a molecular weight of 321.25 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
PubChem CID65135215
Molecular FormulaC13H18BrFOS
Molecular Weight321.25 g/mol
Exact Mass320.02
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
SMILESCC(C)CSCC(O)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H18BrFOS/c1-9(2)7-17-8-12(16)5-10-3-4-11(14)6-13(10)15/h3-4,6,9,12,16H,5,7-8H2,1-2H3
InChIKeyZBKXYCSJSLGJSC-UHFFFAOYSA-N
XLogP3.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
CID 65135556
(2S)-1-(4-bromo-2-fluorophenyl)butan-2-ol
CID 94505320
1-(5-chloro-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
CID 103048235
1-(4-bromo-2-fluorophenyl)pent-4-en-2-ol
CID 116659912
1-(4-bromo-2-fluorophenyl)-5-methoxypentan-2-ol
CID 65092198
1-(4-bromo-2-fluorophenyl)-3-ethylpentan-2-ol
CID 65148579
1-(2,5-dimethylphenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
CID 65135661
4-bromo-2-fluoro-1-(2-methylhexyl)benzene
CID 174421477
1-(4-chloro-2-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol
CID 114854652
1-(2,4-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135064
4-(4-bromo-2-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008051
1-(4-bromo-2-fluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 62694239

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol (CID 65135215) is 1-(4-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol is CC(C)CSCC(O)Cc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol?
The InChIKey is ZBKXYCSJSLGJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFOS/c1-9(2)7-17-8-12(16)5-10-3-4-11(14)6-13(10)15/h3-4,6,9,12,16H,5,7-8H2,1-2H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol?
1-(4-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol has a molecular weight of 321.25 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol is sourced from PubChem (CID 65135215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).