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

C10H10F2S — CID 169454974

IUPAC3-[2-(difluoromethyl)phenyl]prop-2-ene-1-thiol
SMILESFC(F)c1ccccc1C=CCS
InChIInChI=1S/C10H10F2S/c11-10(12)9-6-2-1-4-8(9)5-3-7-13/h1-6,10,13H,7H2
InChIKeyLANGZOHVLKYNIC-UHFFFAOYSA-N
MW200.25 g/mol
LogP3.57
Rot. Bonds3

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

3-[2-(difluoromethyl)phenyl]prop-2-ene-1-thiol (PubChem CID 169454974) has the molecular formula C10H10F2S and a molecular weight of 200.25 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)phenyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-[2-(difluoromethyl)phenyl]prop-2-ene-1-thiol
PubChem CID169454974
Molecular FormulaC10H10F2S
Molecular Weight200.25 g/mol
Exact Mass200.05
IUPAC Name3-[2-(difluoromethyl)phenyl]prop-2-ene-1-thiol
SMILESFC(F)c1ccccc1C=CCS
InChIInChI=1S/C10H10F2S/c11-10(12)9-6-2-1-4-8(9)5-3-7-13/h1-6,10,13H,7H2
InChIKeyLANGZOHVLKYNIC-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethyl)phenyl]prop-2-ene-1-thiol?
The IUPAC name of 3-[2-(difluoromethyl)phenyl]prop-2-ene-1-thiol (CID 169454974) is 3-[2-(difluoromethyl)phenyl]prop-2-ene-1-thiol.
What is the SMILES notation for 3-[2-(difluoromethyl)phenyl]prop-2-ene-1-thiol?
The canonical SMILES for 3-[2-(difluoromethyl)phenyl]prop-2-ene-1-thiol is FC(F)c1ccccc1C=CCS.
What is the InChIKey of 3-[2-(difluoromethyl)phenyl]prop-2-ene-1-thiol?
The InChIKey is LANGZOHVLKYNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2S/c11-10(12)9-6-2-1-4-8(9)5-3-7-13/h1-6,10,13H,7H2.
What are the key properties of 3-[2-(difluoromethyl)phenyl]prop-2-ene-1-thiol?
3-[2-(difluoromethyl)phenyl]prop-2-ene-1-thiol has a molecular weight of 200.25 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)phenyl]prop-2-ene-1-thiol is sourced from PubChem (CID 169454974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).