1-(5-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol

C13H18BrFOS — CID 65135556

IUPAC1-(5-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
SMILESCC(C)CSCC(O)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H18BrFOS/c1-9(2)7-17-8-12(16)6-10-5-11(14)3-4-13(10)15/h3-5,9,12,16H,6-8H2,1-2H3
InChIKeyZWTYAKFOIHYTOC-UHFFFAOYSA-N
MW321.25 g/mol
LogP3.88
Rot. Bonds6

About 1-(5-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol

1-(5-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol (PubChem CID 65135556) has the molecular formula C13H18BrFOS and a molecular weight of 321.25 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
PubChem CID65135556
Molecular FormulaC13H18BrFOS
Molecular Weight321.25 g/mol
Exact Mass320.02
IUPAC Name1-(5-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
SMILESCC(C)CSCC(O)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H18BrFOS/c1-9(2)7-17-8-12(16)6-10-5-11(14)3-4-13(10)15/h3-5,9,12,16H,6-8H2,1-2H3
InChIKeyZWTYAKFOIHYTOC-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-(4-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
CID 65135215
1-(5-chloro-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
CID 103048235
1-(5-bromo-2-fluorophenyl)-3-methylbutan-2-ol
CID 62608389
1-(5-bromo-2-fluorophenyl)-3-(4-chlorophenyl)propan-2-ol
CID 55096280
1-(5-bromo-2-fluorophenyl)-3-methylsulfonylpropan-2-ol
CID 115601604
1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-ol
CID 62607672
2-[(5-bromo-2-fluorophenyl)methyl]-4-methylpentan-1-ol
CID 66059383
4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one
CID 60996788
1-(2,5-dimethylphenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
CID 65135661
3-(5-bromo-2-fluorophenyl)-2-methyl-1-phenylpropan-1-ol
CID 104846115
1-(5-bromo-2-fluorophenyl)-4-phenylbutan-2-ol
CID 55095424
1-(5-bromo-2-fluorophenyl)-3-methylsulfonylbutan-2-ol
CID 115784947

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol (CID 65135556) is 1-(5-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol is CC(C)CSCC(O)Cc1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol?
The InChIKey is ZWTYAKFOIHYTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFOS/c1-9(2)7-17-8-12(16)6-10-5-11(14)3-4-13(10)15/h3-5,9,12,16H,6-8H2,1-2H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol?
1-(5-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-(5-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol is sourced from PubChem (CID 65135556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).