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

C10H8F4S — CID 169455659

IUPAC3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol
SMILESFc1cc(C=CCS)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8F4S/c11-9-5-7(2-1-3-15)4-8(6-9)10(12,13)14/h1-2,4-6,15H,3H2
InChIKeyMBDLOAFJGFBKHZ-UHFFFAOYSA-N
MW236.23 g/mol
LogP3.79
Rot. Bonds2

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

3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol (PubChem CID 169455659) has the molecular formula C10H8F4S and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol
PubChem CID169455659
Molecular FormulaC10H8F4S
Molecular Weight236.23 g/mol
Exact Mass236.03
IUPAC Name3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol
SMILESFc1cc(C=CCS)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8F4S/c11-9-5-7(2-1-3-15)4-8(6-9)10(12,13)14/h1-2,4-6,15H,3H2
InChIKeyMBDLOAFJGFBKHZ-UHFFFAOYSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 115350765
3-(3-fluoro-5-methylphenyl)prop-2-ene-1-thiol
CID 169454674
3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol
CID 169454710
S-[4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480620
3-(3-ethoxy-5-fluorophenyl)prop-2-ene-1-thiol
CID 169455447
(Z)-4-[3,5-bis(trifluoromethyl)phenyl]but-3-en-1-ol
CID 118168632
1-[2-(3-fluorophenyl)ethenyl]-3,5-bis(trifluoromethyl)benzene
CID 175767255
benzyl N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472117
(2Z)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]butanal
CID 115350737
3-(3-bromoprop-1-enyl)-5-(trifluoromethyl)benzaldehyde
CID 169476273
1-chloro-3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzene
CID 170499630
3-(4-aminobut-1-enyl)-5-(trifluoromethyl)aniline
CID 170487535

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol?
The IUPAC name of 3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol (CID 169455659) is 3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol.
What is the SMILES notation for 3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol?
The canonical SMILES for 3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-ene-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-ene-1-thiol?
The InChIKey is MBDLOAFJGFBKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4S/c11-9-5-7(2-1-3-15)4-8(6-9)10(12,13)14/h1-2,4-6,15H,3H2.
What are the key properties of 3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol?
3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol has a molecular weight of 236.23 g/mol, XLogP of 3.79, 2 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-ene-1-thiol is sourced from PubChem (CID 169455659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).