3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol

C10H6F4S — CID 169487054

IUPAC3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol
SMILESFc1cc(C#CCS)cc(C(F)(F)F)c1
InChIInChI=1S/C10H6F4S/c11-9-5-7(2-1-3-15)4-8(6-9)10(12,13)14/h4-6,15H,3H2
InChIKeyOGOKNHPBKRPMGF-UHFFFAOYSA-N
MW234.22 g/mol
LogP3.13
Rot. Bonds

About 3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol

3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol (PubChem CID 169487054) has the molecular formula C10H6F4S and a molecular weight of 234.22 g/mol. Its IUPAC name is 3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol
PubChem CID169487054
Molecular FormulaC10H6F4S
Molecular Weight234.22 g/mol
Exact Mass234.01
IUPAC Name3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol
SMILESFc1cc(C#CCS)cc(C(F)(F)F)c1
InChIInChI=1S/C10H6F4S/c11-9-5-7(2-1-3-15)4-8(6-9)10(12,13)14/h4-6,15H,3H2
InChIKeyOGOKNHPBKRPMGF-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol?
The IUPAC name of 3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol (CID 169487054) is 3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol.
What is the SMILES notation for 3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol?
The canonical SMILES for 3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol is Fc1cc(C#CCS)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol?
The InChIKey is OGOKNHPBKRPMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4S/c11-9-5-7(2-1-3-15)4-8(6-9)10(12,13)14/h4-6,15H,3H2.
What are the key properties of 3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol?
3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol has a molecular weight of 234.22 g/mol, XLogP of 3.13, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol is sourced from PubChem (CID 169487054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).