4-[4-bromo-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol

C11H10BrF3S — CID 170479442

IUPAC4-[4-bromo-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol
SMILESFC(F)(F)c1cc(C=CCCS)ccc1Br
InChIInChI=1S/C11H10BrF3S/c12-10-5-4-8(3-1-2-6-16)7-9(10)11(13,14)15/h1,3-5,7,16H,2,6H2
InChIKeyLYZXHWHNFNSAFR-UHFFFAOYSA-N
MW311.17 g/mol
LogP4.80
Rot. Bonds3

About 4-[4-bromo-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol

4-[4-bromo-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol (PubChem CID 170479442) has the molecular formula C11H10BrF3S and a molecular weight of 311.17 g/mol. Its IUPAC name is 4-[4-bromo-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol.

Molecular Properties

Compound Name4-[4-bromo-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol
PubChem CID170479442
Molecular FormulaC11H10BrF3S
Molecular Weight311.17 g/mol
Exact Mass309.96
IUPAC Name4-[4-bromo-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol
SMILESFC(F)(F)c1cc(C=CCCS)ccc1Br
InChIInChI=1S/C11H10BrF3S/c12-10-5-4-8(3-1-2-6-16)7-9(10)11(13,14)15/h1,3-5,7,16H,2,6H2
InChIKeyLYZXHWHNFNSAFR-UHFFFAOYSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol?
The IUPAC name of 4-[4-bromo-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol (CID 170479442) is 4-[4-bromo-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol.
What is the SMILES notation for 4-[4-bromo-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol?
The canonical SMILES for 4-[4-bromo-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol is FC(F)(F)c1cc(C=CCCS)ccc1Br.
What is the InChIKey of 4-[4-bromo-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol?
The InChIKey is LYZXHWHNFNSAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3S/c12-10-5-4-8(3-1-2-6-16)7-9(10)11(13,14)15/h1,3-5,7,16H,2,6H2.
What are the key properties of 4-[4-bromo-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol?
4-[4-bromo-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol has a molecular weight of 311.17 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol is sourced from PubChem (CID 170479442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).