3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol

C10H7F3OS — CID 169487107

IUPAC3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
SMILESFC(F)(F)Oc1ccccc1C#CCS
InChIInChI=1S/C10H7F3OS/c11-10(12,13)14-9-6-2-1-4-8(9)5-3-7-15/h1-2,4,6,15H,7H2
InChIKeyITYRCHRKIUHYHR-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.87
Rot. Bonds1

About 3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol

3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol (PubChem CID 169487107) has the molecular formula C10H7F3OS and a molecular weight of 232.23 g/mol. Its IUPAC name is 3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
PubChem CID169487107
Molecular FormulaC10H7F3OS
Molecular Weight232.23 g/mol
Exact Mass232.02
IUPAC Name3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
SMILESFC(F)(F)Oc1ccccc1C#CCS
InChIInChI=1S/C10H7F3OS/c11-10(12,13)14-9-6-2-1-4-8(9)5-3-7-15/h1-2,4,6,15H,7H2
InChIKeyITYRCHRKIUHYHR-UHFFFAOYSA-N
XLogP2.87
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(trifluoromethoxy)phenyl]hex-5-yn-1-amine
CID 114158372
3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
CID 169487403
2-[2-(3-sulfanylprop-1-ynyl)phenoxy]acetic acid
CID 169487125
1-[2-(trifluoromethoxy)phenyl]hept-1-yn-3-ol
CID 146003850
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
2-(trifluoromethoxy)aniline;dihydrochloride
CID 69022411
1-(3-chloroprop-2-ynoxy)-2-(trifluoromethoxy)benzene
CID 68595008
3-(2-methylsulfanylphenyl)prop-2-yne-1-thiol
CID 169486057
3-[4-bromo-2-(trifluoromethoxy)phenyl]prop-2-yn-1-ol
CID 169485905
2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169487139
1-methyl-2-(trifluoromethoxy)benzene
CID 159717363
2-(trifluoromethoxy)benzenethiolate
CID 6933712

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol?
The IUPAC name of 3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol (CID 169487107) is 3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol.
What is the SMILES notation for 3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol?
The canonical SMILES for 3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol is FC(F)(F)Oc1ccccc1C#CCS.
What is the InChIKey of 3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol?
The InChIKey is ITYRCHRKIUHYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3OS/c11-10(12,13)14-9-6-2-1-4-8(9)5-3-7-15/h1-2,4,6,15H,7H2.
What are the key properties of 3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol?
3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol has a molecular weight of 232.23 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol is sourced from PubChem (CID 169487107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).