3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol

C10H8F4OS — CID 169456007

IUPAC3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol
SMILESFc1ccc(OC(F)(F)F)cc1C=CCS
InChIInChI=1S/C10H8F4OS/c11-9-4-3-8(15-10(12,13)14)6-7(9)2-1-5-16/h1-4,6,16H,5H2
InChIKeyBEANMCGWGPJUCH-UHFFFAOYSA-N
MW252.23 g/mol
LogP3.67
Rot. Bonds3

About 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol

3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol (PubChem CID 169456007) has the molecular formula C10H8F4OS and a molecular weight of 252.23 g/mol. Its IUPAC name is 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol
PubChem CID169456007
Molecular FormulaC10H8F4OS
Molecular Weight252.23 g/mol
Exact Mass252.02
IUPAC Name3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol
SMILESFc1ccc(OC(F)(F)F)cc1C=CCS
InChIInChI=1S/C10H8F4OS/c11-9-4-3-8(15-10(12,13)14)6-7(9)2-1-5-16/h1-4,6,16H,5H2
InChIKeyBEANMCGWGPJUCH-UHFFFAOYSA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 169464324
3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol
CID 169456006
S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170480968
4-[2-fluoro-4-(trifluoromethoxy)phenyl]but-3-en-1-ol
CID 170477398
ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 169481008
3-[5-(aminomethyl)-2-fluorophenyl]prop-2-ene-1-thiol
CID 169455152
4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-thiol
CID 170479175
2-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine
CID 83410120
3-(2-fluorophenyl)prop-2-ene-1-thiol
CID 169454551
1-fluoro-2-(fluoromethyl)-4-(trifluoromethoxy)benzene
CID 130935910
3-[2-amino-4-(trifluoromethoxy)phenyl]prop-2-en-1-ol
CID 169454110
2-(3-chloroprop-1-enyl)-1-fluoro-4-methoxybenzene
CID 169477196

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol?
The IUPAC name of 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol (CID 169456007) is 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol.
What is the SMILES notation for 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol?
The canonical SMILES for 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol is Fc1ccc(OC(F)(F)F)cc1C=CCS.
What is the InChIKey of 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol?
The InChIKey is BEANMCGWGPJUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4OS/c11-9-4-3-8(15-10(12,13)14)6-7(9)2-1-5-16/h1-4,6,16H,5H2.
What are the key properties of 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol?
3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol has a molecular weight of 252.23 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol is sourced from PubChem (CID 169456007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).