3-[2-(difluoromethoxy)phenyl]prop-2-ene-1-thiol

C10H10F2OS — CID 169455478

IUPAC3-[2-(difluoromethoxy)phenyl]prop-2-ene-1-thiol
SMILESFC(F)Oc1ccccc1C=CCS
InChIInChI=1S/C10H10F2OS/c11-10(12)13-9-6-2-1-4-8(9)5-3-7-14/h1-6,10,14H,7H2
InChIKeyWEPWOVDSMSVVKR-UHFFFAOYSA-N
MW216.25 g/mol
LogP3.23
Rot. Bonds4

About 3-[2-(difluoromethoxy)phenyl]prop-2-ene-1-thiol

3-[2-(difluoromethoxy)phenyl]prop-2-ene-1-thiol (PubChem CID 169455478) has the molecular formula C10H10F2OS and a molecular weight of 216.25 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]prop-2-ene-1-thiol
PubChem CID169455478
Molecular FormulaC10H10F2OS
Molecular Weight216.25 g/mol
Exact Mass216.04
IUPAC Name3-[2-(difluoromethoxy)phenyl]prop-2-ene-1-thiol
SMILESFC(F)Oc1ccccc1C=CCS
InChIInChI=1S/C10H10F2OS/c11-10(12)13-9-6-2-1-4-8(9)5-3-7-14/h1-6,10,14H,7H2
InChIKeyWEPWOVDSMSVVKR-UHFFFAOYSA-N
XLogP3.23
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 53.23
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

1-[2-(difluoromethoxy)phenyl]-N-[[2-(difluoromethoxy)phenyl]methylideneamino]methanimine
CID 2341684
(E)-4-[2-(difluoromethoxy)phenyl]but-3-en-2-amine
CID 103091591
3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 169482051
2-(3-sulfanylprop-1-enyl)phenol
CID 169454568
3-(2,3-dimethoxyphenyl)prop-2-ene-1-thiol
CID 169456447
2,6-dibromo-4-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]phenol
CID 45258033
1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene
CID 79334225
[2-(difluoromethoxy)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane
CID 91805708
3-[2-(difluoromethoxy)phenyl]-2-methylprop-2-enal
CID 79330784
(E)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857424
(E)-4-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-2-amine
CID 103091905
(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 47137697

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]prop-2-ene-1-thiol?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]prop-2-ene-1-thiol (CID 169455478) is 3-[2-(difluoromethoxy)phenyl]prop-2-ene-1-thiol.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]prop-2-ene-1-thiol?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]prop-2-ene-1-thiol is FC(F)Oc1ccccc1C=CCS.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]prop-2-ene-1-thiol?
The InChIKey is WEPWOVDSMSVVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2OS/c11-10(12)13-9-6-2-1-4-8(9)5-3-7-14/h1-6,10,14H,7H2.
What are the key properties of 3-[2-(difluoromethoxy)phenyl]prop-2-ene-1-thiol?
3-[2-(difluoromethoxy)phenyl]prop-2-ene-1-thiol has a molecular weight of 216.25 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]prop-2-ene-1-thiol is sourced from PubChem (CID 169455478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).