3,3-difluoro-2-methylprop-2-ene-1-thiol

C4H6F2S — CID 58962878

IUPAC3,3-difluoro-2-methylprop-2-ene-1-thiol
SMILESCC(CS)=C(F)F
InChIInChI=1S/C4H6F2S/c1-3(2-7)4(5)6/h7H,2H2,1H3
InChIKeyGPJKVNTTZNZYQF-UHFFFAOYSA-N
MW124.16 g/mol
LogP2.09
Rot. Bonds1

About 3,3-difluoro-2-methylprop-2-ene-1-thiol

3,3-difluoro-2-methylprop-2-ene-1-thiol (PubChem CID 58962878) has the molecular formula C4H6F2S and a molecular weight of 124.16 g/mol. Its IUPAC name is 3,3-difluoro-2-methylprop-2-ene-1-thiol.

Molecular Properties

Compound Name3,3-difluoro-2-methylprop-2-ene-1-thiol
PubChem CID58962878
Molecular FormulaC4H6F2S
Molecular Weight124.16 g/mol
Exact Mass124.02
IUPAC Name3,3-difluoro-2-methylprop-2-ene-1-thiol
SMILESCC(CS)=C(F)F
InChIInChI=1S/C4H6F2S/c1-3(2-7)4(5)6/h7H,2H2,1H3
InChIKeyGPJKVNTTZNZYQF-UHFFFAOYSA-N
XLogP2.09
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.16
LogP ≤ 52.09
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

4,4-Difluoro-3-methylbut-3-ene-1-thiol
CID 23193575
(E)-3,3,3-trifluoro-2-methylprop-1-ene-1-thiol
CID 143618385

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-methylprop-2-ene-1-thiol?
The IUPAC name of 3,3-difluoro-2-methylprop-2-ene-1-thiol (CID 58962878) is 3,3-difluoro-2-methylprop-2-ene-1-thiol.
What is the SMILES notation for 3,3-difluoro-2-methylprop-2-ene-1-thiol?
The canonical SMILES for 3,3-difluoro-2-methylprop-2-ene-1-thiol is CC(CS)=C(F)F.
What is the InChIKey of 3,3-difluoro-2-methylprop-2-ene-1-thiol?
The InChIKey is GPJKVNTTZNZYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F2S/c1-3(2-7)4(5)6/h7H,2H2,1H3.
What are the key properties of 3,3-difluoro-2-methylprop-2-ene-1-thiol?
3,3-difluoro-2-methylprop-2-ene-1-thiol has a molecular weight of 124.16 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-methylprop-2-ene-1-thiol is sourced from PubChem (CID 58962878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).