1-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropan-2-ol

C10H12BrFOS — CID 135227175

IUPAC1-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropan-2-ol
SMILESCC(C)(O)CSc1ccc(F)c(Br)c1
InChIInChI=1S/C10H12BrFOS/c1-10(2,13)6-14-7-3-4-9(12)8(11)5-7/h3-5,13H,6H2,1-2H3
InChIKeyBODUHOFNONXIEM-UHFFFAOYSA-N
MW279.17 g/mol
LogP3.45
Rot. Bonds3

About 1-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropan-2-ol

1-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropan-2-ol (PubChem CID 135227175) has the molecular formula C10H12BrFOS and a molecular weight of 279.17 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropan-2-ol
PubChem CID135227175
Molecular FormulaC10H12BrFOS
Molecular Weight279.17 g/mol
Exact Mass277.98
IUPAC Name1-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropan-2-ol
SMILESCC(C)(O)CSc1ccc(F)c(Br)c1
InChIInChI=1S/C10H12BrFOS/c1-10(2,13)6-14-7-3-4-9(12)8(11)5-7/h3-5,13H,6H2,1-2H3
InChIKeyBODUHOFNONXIEM-UHFFFAOYSA-N
XLogP3.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropan-2-ol?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropan-2-ol (CID 135227175) is 1-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropan-2-ol.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropan-2-ol?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropan-2-ol is CC(C)(O)CSc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropan-2-ol?
The InChIKey is BODUHOFNONXIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFOS/c1-10(2,13)6-14-7-3-4-9(12)8(11)5-7/h3-5,13H,6H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropan-2-ol?
1-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropan-2-ol has a molecular weight of 279.17 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropan-2-ol is sourced from PubChem (CID 135227175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).