methylidene-oxo-propan-2-yl-(trifluoromethyl)-λ6-sulfane

C5H9F3OS — CID 167588573

IUPACmethylidene-oxo-propan-2-yl-(trifluoromethyl)-λ6-sulfane
SMILESC=S(=O)(C(C)C)C(F)(F)F
InChIInChI=1S/C5H9F3OS/c1-4(2)10(3,9)5(6,7)8/h4H,3H2,1-2H3
InChIKeyJAEWZDADSGRHMC-UHFFFAOYSA-N
MW174.19 g/mol
LogP1.63
Rot. Bonds1

About methylidene-oxo-propan-2-yl-(trifluoromethyl)-λ6-sulfane

methylidene-oxo-propan-2-yl-(trifluoromethyl)-λ6-sulfane (PubChem CID 167588573) has the molecular formula C5H9F3OS and a molecular weight of 174.19 g/mol. Its IUPAC name is methylidene-oxo-propan-2-yl-(trifluoromethyl)-λ6-sulfane.

Molecular Properties

Compound Namemethylidene-oxo-propan-2-yl-(trifluoromethyl)-λ6-sulfane
PubChem CID167588573
Molecular FormulaC5H9F3OS
Molecular Weight174.19 g/mol
Exact Mass174.03
IUPAC Namemethylidene-oxo-propan-2-yl-(trifluoromethyl)-λ6-sulfane
SMILESC=S(=O)(C(C)C)C(F)(F)F
InChIInChI=1S/C5H9F3OS/c1-4(2)10(3,9)5(6,7)8/h4H,3H2,1-2H3
InChIKeyJAEWZDADSGRHMC-UHFFFAOYSA-N
XLogP1.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)propan-2-amine
CID 140616385
imino-oxo-propan-2-yl-(trifluoromethyl)-λ6-sulfane
CID 172535458
3-methyl-2-(trifluoromethylsulfonyl)but-1-ene
CID 89138166
1-(trifluoromethylsulfonyl)ethanol
CID 126732557
1-aminoethanol;trifluoromethanesulfonic acid
CID 87298984
trifluoro(methylsulfonyl)methane
CID 11215049
propan-2-yl trifluoromethanesulfonate
CID 10877967
cyclopropyl-methylidene-oxo-propan-2-yl-λ6-sulfane
CID 167605516
sulfuric acid;tetramethylphosphanium
CID 87132357
methylphosphonic acid;2-propan-2-ylsulfonylpropane
CID 87563498
sodium propane-2-sulfonic acid
CID 23363435
1,2-difluoropropane;trifluoromethanesulfonyl chloride
CID 87990471

Frequently Asked Questions

What is the IUPAC name of methylidene-oxo-propan-2-yl-(trifluoromethyl)-λ6-sulfane?
The IUPAC name of methylidene-oxo-propan-2-yl-(trifluoromethyl)-λ6-sulfane (CID 167588573) is methylidene-oxo-propan-2-yl-(trifluoromethyl)-λ6-sulfane.
What is the SMILES notation for methylidene-oxo-propan-2-yl-(trifluoromethyl)-λ6-sulfane?
The canonical SMILES for methylidene-oxo-propan-2-yl-(trifluoromethyl)-λ6-sulfane is C=S(=O)(C(C)C)C(F)(F)F.
What is the InChIKey of methylidene-oxo-propan-2-yl-(trifluoromethyl)-λ6-sulfane?
The InChIKey is JAEWZDADSGRHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3OS/c1-4(2)10(3,9)5(6,7)8/h4H,3H2,1-2H3.
What are the key properties of methylidene-oxo-propan-2-yl-(trifluoromethyl)-λ6-sulfane?
methylidene-oxo-propan-2-yl-(trifluoromethyl)-λ6-sulfane has a molecular weight of 174.19 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-oxo-propan-2-yl-(trifluoromethyl)-λ6-sulfane is sourced from PubChem (CID 167588573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).