hydroxy-methyl-oxo-propan-2-ylidene-λ6-sulfane

C4H10O2S — CID 57277264

IUPAChydroxy-methyl-oxo-propan-2-ylidene-λ6-sulfane
SMILESCC(C)=S(C)(=O)O
InChIInChI=1S/C4H10O2S/c1-4(2)7(3,5)6/h1-3H3,(H,5,6)
InChIKeyOEYSQPPKESZLHG-UHFFFAOYSA-N
MW122.19 g/mol
LogP0.59
Rot. Bonds

About hydroxy-methyl-oxo-propan-2-ylidene-λ6-sulfane

hydroxy-methyl-oxo-propan-2-ylidene-λ6-sulfane (PubChem CID 57277264) has the molecular formula C4H10O2S and a molecular weight of 122.19 g/mol. Its IUPAC name is hydroxy-methyl-oxo-propan-2-ylidene-λ6-sulfane.

Molecular Properties

Compound Namehydroxy-methyl-oxo-propan-2-ylidene-λ6-sulfane
PubChem CID57277264
Molecular FormulaC4H10O2S
Molecular Weight122.19 g/mol
Exact Mass122.04
IUPAC Namehydroxy-methyl-oxo-propan-2-ylidene-λ6-sulfane
SMILESCC(C)=S(C)(=O)O
InChIInChI=1S/C4H10O2S/c1-4(2)7(3,5)6/h1-3H3,(H,5,6)
InChIKeyOEYSQPPKESZLHG-UHFFFAOYSA-N
XLogP0.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.19
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 87129852
CID 87129852
hydron;methanesulfonic acid
CID 19767432
sulfuric acid;tetramethyl-λ4-sulfane
CID 87168995
methanesulfonic acid;hydrate
CID 87278985
methanesulfonic acid;stibane
CID 173129060
ethane;methanesulfonic acid
CID 87194848
CID 72786756
CID 72786756
methane;methanesulfonic acid
CID 87535456
CID 173151388
CID 173151388
sodium;methanesulfonic acid;iodide
CID 87541742
methanesulfonic acid;yttrium;hydrofluoride
CID 174922283
hafnium;methanesulfonic acid;hydrofluoride
CID 174915854

Frequently Asked Questions

What is the IUPAC name of hydroxy-methyl-oxo-propan-2-ylidene-λ6-sulfane?
The IUPAC name of hydroxy-methyl-oxo-propan-2-ylidene-λ6-sulfane (CID 57277264) is hydroxy-methyl-oxo-propan-2-ylidene-λ6-sulfane.
What is the SMILES notation for hydroxy-methyl-oxo-propan-2-ylidene-λ6-sulfane?
The canonical SMILES for hydroxy-methyl-oxo-propan-2-ylidene-λ6-sulfane is CC(C)=S(C)(=O)O.
What is the InChIKey of hydroxy-methyl-oxo-propan-2-ylidene-λ6-sulfane?
The InChIKey is OEYSQPPKESZLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2S/c1-4(2)7(3,5)6/h1-3H3,(H,5,6).
What are the key properties of hydroxy-methyl-oxo-propan-2-ylidene-λ6-sulfane?
hydroxy-methyl-oxo-propan-2-ylidene-λ6-sulfane has a molecular weight of 122.19 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-methyl-oxo-propan-2-ylidene-λ6-sulfane is sourced from PubChem (CID 57277264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).