2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylpropan-1-ol

C10H10BrF3OS — CID 107286776

IUPAC2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylpropan-1-ol
SMILESCC(CO)Sc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C10H10BrF3OS/c1-6(5-15)16-9-4-7(11)2-3-8(9)10(12,13)14/h2-4,6,15H,5H2,1H3
InChIKeyPKKKBQYXODAWCQ-UHFFFAOYSA-N
MW315.15 g/mol
LogP3.94
Rot. Bonds3

About 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylpropan-1-ol

2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylpropan-1-ol (PubChem CID 107286776) has the molecular formula C10H10BrF3OS and a molecular weight of 315.15 g/mol. Its IUPAC name is 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylpropan-1-ol
PubChem CID107286776
Molecular FormulaC10H10BrF3OS
Molecular Weight315.15 g/mol
Exact Mass313.96
IUPAC Name2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylpropan-1-ol
SMILESCC(CO)Sc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C10H10BrF3OS/c1-6(5-15)16-9-4-7(11)2-3-8(9)10(12,13)14/h2-4,6,15H,5H2,1H3
InChIKeyPKKKBQYXODAWCQ-UHFFFAOYSA-N
XLogP3.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylpropan-1-ol?
The IUPAC name of 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylpropan-1-ol (CID 107286776) is 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylpropan-1-ol.
What is the SMILES notation for 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylpropan-1-ol?
The canonical SMILES for 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylpropan-1-ol is CC(CO)Sc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylpropan-1-ol?
The InChIKey is PKKKBQYXODAWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3OS/c1-6(5-15)16-9-4-7(11)2-3-8(9)10(12,13)14/h2-4,6,15H,5H2,1H3.
What are the key properties of 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylpropan-1-ol?
2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylpropan-1-ol has a molecular weight of 315.15 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylpropan-1-ol is sourced from PubChem (CID 107286776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).