1-(5-bromo-2-fluorophenyl)-3-tert-butylsulfanylpropan-2-one

C13H16BrFOS — CID 65133139

IUPAC1-(5-bromo-2-fluorophenyl)-3-tert-butylsulfanylpropan-2-one
SMILESCC(C)(C)SCC(=O)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H16BrFOS/c1-13(2,3)17-8-11(16)7-9-6-10(14)4-5-12(9)15/h4-6H,7-8H2,1-3H3
InChIKeyYTBRMPKGTNHCED-UHFFFAOYSA-N
MW319.24 g/mol
LogP4.23
Rot. Bonds4

About 1-(5-bromo-2-fluorophenyl)-3-tert-butylsulfanylpropan-2-one

1-(5-bromo-2-fluorophenyl)-3-tert-butylsulfanylpropan-2-one (PubChem CID 65133139) has the molecular formula C13H16BrFOS and a molecular weight of 319.24 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-3-tert-butylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-3-tert-butylsulfanylpropan-2-one
PubChem CID65133139
Molecular FormulaC13H16BrFOS
Molecular Weight319.24 g/mol
Exact Mass318.01
IUPAC Name1-(5-bromo-2-fluorophenyl)-3-tert-butylsulfanylpropan-2-one
SMILESCC(C)(C)SCC(=O)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H16BrFOS/c1-13(2,3)17-8-11(16)7-9-6-10(14)4-5-12(9)15/h4-6H,7-8H2,1-3H3
InChIKeyYTBRMPKGTNHCED-UHFFFAOYSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-fluorophenyl)-3-cyclohexylsulfanylpropan-2-one
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1-(5-bromo-2-fluorophenyl)-3-(4-chlorophenyl)propan-2-one
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1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one
CID 105405276
1-(5-bromo-2-fluorophenyl)-3-(3-bromophenyl)propan-2-one
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1-(5-bromo-2-fluorophenyl)-3-methyl-3-piperidin-1-ylpentan-2-one
CID 79060051
1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-one
CID 62621749
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one
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CID 103146759
1-(5-bromo-2-fluorophenyl)-3-(diethylamino)-3-methylpentan-2-one
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CID 116566873

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-tert-butylsulfanylpropan-2-one?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-tert-butylsulfanylpropan-2-one (CID 65133139) is 1-(5-bromo-2-fluorophenyl)-3-tert-butylsulfanylpropan-2-one.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-3-tert-butylsulfanylpropan-2-one?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-3-tert-butylsulfanylpropan-2-one is CC(C)(C)SCC(=O)Cc1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-3-tert-butylsulfanylpropan-2-one?
The InChIKey is YTBRMPKGTNHCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFOS/c1-13(2,3)17-8-11(16)7-9-6-10(14)4-5-12(9)15/h4-6H,7-8H2,1-3H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-3-tert-butylsulfanylpropan-2-one?
1-(5-bromo-2-fluorophenyl)-3-tert-butylsulfanylpropan-2-one has a molecular weight of 319.24 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-3-tert-butylsulfanylpropan-2-one is sourced from PubChem (CID 65133139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).