3,3-difluoro-1-propan-2-ylsulfanylprop-1-yne

C6H8F2S — CID 4737275

IUPAC3,3-difluoro-1-propan-2-ylsulfanylprop-1-yne
SMILESCC(C)SC#CC(F)F
InChIInChI=1S/C6H8F2S/c1-5(2)9-4-3-6(7)8/h5-6H,1-2H3
InChIKeyVMMKNWMBRNOXLV-UHFFFAOYSA-N
MW150.19 g/mol
LogP2.35
Rot. Bonds1

About 3,3-difluoro-1-propan-2-ylsulfanylprop-1-yne

3,3-difluoro-1-propan-2-ylsulfanylprop-1-yne (PubChem CID 4737275) has the molecular formula C6H8F2S and a molecular weight of 150.19 g/mol. Its IUPAC name is 3,3-difluoro-1-propan-2-ylsulfanylprop-1-yne.

Molecular Properties

Compound Name3,3-difluoro-1-propan-2-ylsulfanylprop-1-yne
PubChem CID4737275
Molecular FormulaC6H8F2S
Molecular Weight150.19 g/mol
Exact Mass150.03
IUPAC Name3,3-difluoro-1-propan-2-ylsulfanylprop-1-yne
SMILESCC(C)SC#CC(F)F
InChIInChI=1S/C6H8F2S/c1-5(2)9-4-3-6(7)8/h5-6H,1-2H3
InChIKeyVMMKNWMBRNOXLV-UHFFFAOYSA-N
XLogP2.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.19
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-propan-2-ylsulfanylprop-1-yne?
The IUPAC name of 3,3-difluoro-1-propan-2-ylsulfanylprop-1-yne (CID 4737275) is 3,3-difluoro-1-propan-2-ylsulfanylprop-1-yne.
What is the SMILES notation for 3,3-difluoro-1-propan-2-ylsulfanylprop-1-yne?
The canonical SMILES for 3,3-difluoro-1-propan-2-ylsulfanylprop-1-yne is CC(C)SC#CC(F)F.
What is the InChIKey of 3,3-difluoro-1-propan-2-ylsulfanylprop-1-yne?
The InChIKey is VMMKNWMBRNOXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2S/c1-5(2)9-4-3-6(7)8/h5-6H,1-2H3.
What are the key properties of 3,3-difluoro-1-propan-2-ylsulfanylprop-1-yne?
3,3-difluoro-1-propan-2-ylsulfanylprop-1-yne has a molecular weight of 150.19 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-propan-2-ylsulfanylprop-1-yne is sourced from PubChem (CID 4737275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).