4-bromo-1-(2-tert-butylsulfinylethyl)-2-fluorobenzene

C12H16BrFOS — CID 167642800

IUPAC4-bromo-1-(2-tert-butylsulfinylethyl)-2-fluorobenzene
SMILESCC(C)(C)S(=O)CCc1ccc(Br)cc1F
InChIInChI=1S/C12H16BrFOS/c1-12(2,3)16(15)7-6-9-4-5-10(13)8-11(9)14/h4-5,8H,6-7H2,1-3H3
InChIKeyPQVXUKUDNFKPTN-UHFFFAOYSA-N
MW307.23 g/mol
LogP3.68
Rot. Bonds3

About 4-bromo-1-(2-tert-butylsulfinylethyl)-2-fluorobenzene

4-bromo-1-(2-tert-butylsulfinylethyl)-2-fluorobenzene (PubChem CID 167642800) has the molecular formula C12H16BrFOS and a molecular weight of 307.23 g/mol. Its IUPAC name is 4-bromo-1-(2-tert-butylsulfinylethyl)-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-(2-tert-butylsulfinylethyl)-2-fluorobenzene
PubChem CID167642800
Molecular FormulaC12H16BrFOS
Molecular Weight307.23 g/mol
Exact Mass306.01
IUPAC Name4-bromo-1-(2-tert-butylsulfinylethyl)-2-fluorobenzene
SMILESCC(C)(C)S(=O)CCc1ccc(Br)cc1F
InChIInChI=1S/C12H16BrFOS/c1-12(2,3)16(15)7-6-9-4-5-10(13)8-11(9)14/h4-5,8H,6-7H2,1-3H3
InChIKeyPQVXUKUDNFKPTN-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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3-(4-bromo-2-fluorophenyl)-2-fluoro-2-methylpropan-1-amine
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CID 88874839
CID 88874839
1-[(5-bromo-2-fluorophenyl)methylsulfinyl]-2-methylpropan-2-amine
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-tert-butylsulfinylethyl)-2-fluorobenzene?
The IUPAC name of 4-bromo-1-(2-tert-butylsulfinylethyl)-2-fluorobenzene (CID 167642800) is 4-bromo-1-(2-tert-butylsulfinylethyl)-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-(2-tert-butylsulfinylethyl)-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-(2-tert-butylsulfinylethyl)-2-fluorobenzene is CC(C)(C)S(=O)CCc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-1-(2-tert-butylsulfinylethyl)-2-fluorobenzene?
The InChIKey is PQVXUKUDNFKPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFOS/c1-12(2,3)16(15)7-6-9-4-5-10(13)8-11(9)14/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 4-bromo-1-(2-tert-butylsulfinylethyl)-2-fluorobenzene?
4-bromo-1-(2-tert-butylsulfinylethyl)-2-fluorobenzene has a molecular weight of 307.23 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-tert-butylsulfinylethyl)-2-fluorobenzene is sourced from PubChem (CID 167642800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).