hydroxy-methyl-oxo-prop-2-enylidene-λ6-sulfane

C4H8O2S — CID 91525917

IUPAChydroxy-methyl-oxo-prop-2-enylidene-λ6-sulfane
SMILESC=CC=S(C)(=O)O
InChIInChI=1S/C4H8O2S/c1-3-4-7(2,5)6/h3-4H,1H2,2H3,(H,5,6)
InChIKeyFSQSHMCMOXUARC-UHFFFAOYSA-N
MW120.17 g/mol
LogP0.36
Rot. Bonds1

About hydroxy-methyl-oxo-prop-2-enylidene-λ6-sulfane

hydroxy-methyl-oxo-prop-2-enylidene-λ6-sulfane (PubChem CID 91525917) has the molecular formula C4H8O2S and a molecular weight of 120.17 g/mol. Its IUPAC name is hydroxy-methyl-oxo-prop-2-enylidene-λ6-sulfane.

Molecular Properties

Compound Namehydroxy-methyl-oxo-prop-2-enylidene-λ6-sulfane
PubChem CID91525917
Molecular FormulaC4H8O2S
Molecular Weight120.17 g/mol
Exact Mass120.02
IUPAC Namehydroxy-methyl-oxo-prop-2-enylidene-λ6-sulfane
SMILESC=CC=S(C)(=O)O
InChIInChI=1S/C4H8O2S/c1-3-4-7(2,5)6/h3-4H,1H2,2H3,(H,5,6)
InChIKeyFSQSHMCMOXUARC-UHFFFAOYSA-N
XLogP0.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxy-methyl-oxo-prop-2-enylidene-λ6-sulfane?
The IUPAC name of hydroxy-methyl-oxo-prop-2-enylidene-λ6-sulfane (CID 91525917) is hydroxy-methyl-oxo-prop-2-enylidene-λ6-sulfane.
What is the SMILES notation for hydroxy-methyl-oxo-prop-2-enylidene-λ6-sulfane?
The canonical SMILES for hydroxy-methyl-oxo-prop-2-enylidene-λ6-sulfane is C=CC=S(C)(=O)O.
What is the InChIKey of hydroxy-methyl-oxo-prop-2-enylidene-λ6-sulfane?
The InChIKey is FSQSHMCMOXUARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S/c1-3-4-7(2,5)6/h3-4H,1H2,2H3,(H,5,6).
What are the key properties of hydroxy-methyl-oxo-prop-2-enylidene-λ6-sulfane?
hydroxy-methyl-oxo-prop-2-enylidene-λ6-sulfane has a molecular weight of 120.17 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-methyl-oxo-prop-2-enylidene-λ6-sulfane is sourced from PubChem (CID 91525917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).