[5-bromo-2-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol

C8H8BrF3OS — CID 162567029

IUPAC[5-bromo-2-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol
SMILESOCC1=C(SC(F)(F)F)C=CC(Br)C1
InChIInChI=1S/C8H8BrF3OS/c9-6-1-2-7(5(3-6)4-13)14-8(10,11)12/h1-2,6,13H,3-4H2
InChIKeyBQQYJEBNKLPPTR-UHFFFAOYSA-N
MW289.12 g/mol
LogP3.21
Rot. Bonds2

About [5-bromo-2-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol

[5-bromo-2-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol (PubChem CID 162567029) has the molecular formula C8H8BrF3OS and a molecular weight of 289.12 g/mol. Its IUPAC name is [5-bromo-2-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol.

Molecular Properties

Compound Name[5-bromo-2-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol
PubChem CID162567029
Molecular FormulaC8H8BrF3OS
Molecular Weight289.12 g/mol
Exact Mass287.94
IUPAC Name[5-bromo-2-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol
SMILESOCC1=C(SC(F)(F)F)C=CC(Br)C1
InChIInChI=1S/C8H8BrF3OS/c9-6-1-2-7(5(3-6)4-13)14-8(10,11)12/h1-2,6,13H,3-4H2
InChIKeyBQQYJEBNKLPPTR-UHFFFAOYSA-N
XLogP3.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol?
The IUPAC name of [5-bromo-2-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol (CID 162567029) is [5-bromo-2-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol.
What is the SMILES notation for [5-bromo-2-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol?
The canonical SMILES for [5-bromo-2-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol is OCC1=C(SC(F)(F)F)C=CC(Br)C1.
What is the InChIKey of [5-bromo-2-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol?
The InChIKey is BQQYJEBNKLPPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3OS/c9-6-1-2-7(5(3-6)4-13)14-8(10,11)12/h1-2,6,13H,3-4H2.
What are the key properties of [5-bromo-2-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol?
[5-bromo-2-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol has a molecular weight of 289.12 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(trifluoromethylsulfanyl)cyclohexa-1,3-dien-1-yl]methanol is sourced from PubChem (CID 162567029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).