3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol

C10H6F4OS — CID 169487403

IUPAC3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
SMILESFc1cc(OC(F)(F)F)ccc1C#CCS
InChIInChI=1S/C10H6F4OS/c11-9-6-8(15-10(12,13)14)4-3-7(9)2-1-5-16/h3-4,6,16H,5H2
InChIKeyBRYIGBCGXUKFHC-UHFFFAOYSA-N
MW250.22 g/mol
LogP3.01
Rot. Bonds1

About 3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol

3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol (PubChem CID 169487403) has the molecular formula C10H6F4OS and a molecular weight of 250.22 g/mol. Its IUPAC name is 3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
PubChem CID169487403
Molecular FormulaC10H6F4OS
Molecular Weight250.22 g/mol
Exact Mass250.01
IUPAC Name3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
SMILESFc1cc(OC(F)(F)F)ccc1C#CCS
InChIInChI=1S/C10H6F4OS/c11-9-6-8(15-10(12,13)14)4-3-7(9)2-1-5-16/h3-4,6,16H,5H2
InChIKeyBRYIGBCGXUKFHC-UHFFFAOYSA-N
XLogP3.01
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 53.01
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

1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene
CID 170466942
3-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol
CID 169487059
2-fluoro-4-(trifluoromethoxy)benzonitrile
CID 66523443
3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
CID 169487107
1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene
CID 170466940
1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene
CID 65202202
2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline
CID 170465206
1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 65202491
3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol
CID 169456007
1-fluoro-2-(fluoromethyl)-4-(trifluoromethoxy)benzene
CID 130935910
1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene
CID 118813230
methyl 4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate
CID 170470301

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol?
The IUPAC name of 3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol (CID 169487403) is 3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol.
What is the SMILES notation for 3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol?
The canonical SMILES for 3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol is Fc1cc(OC(F)(F)F)ccc1C#CCS.
What is the InChIKey of 3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol?
The InChIKey is BRYIGBCGXUKFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4OS/c11-9-6-8(15-10(12,13)14)4-3-7(9)2-1-5-16/h3-4,6,16H,5H2.
What are the key properties of 3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol?
3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol has a molecular weight of 250.22 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol is sourced from PubChem (CID 169487403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).