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

C5H12O2S — CID 57233295

IUPACethyl-hydroxy-oxo-propan-2-ylidene-λ6-sulfane
SMILESCCS(=O)(O)=C(C)C
InChIInChI=1S/C5H12O2S/c1-4-8(6,7)5(2)3/h4H2,1-3H3,(H,6,7)
InChIKeyCMXIQCLTAKKQND-UHFFFAOYSA-N
MW136.22 g/mol
LogP0.98
Rot. Bonds1

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

ethyl-hydroxy-oxo-propan-2-ylidene-λ6-sulfane (PubChem CID 57233295) has the molecular formula C5H12O2S and a molecular weight of 136.22 g/mol. Its IUPAC name is ethyl-hydroxy-oxo-propan-2-ylidene-λ6-sulfane.

Molecular Properties

Compound Nameethyl-hydroxy-oxo-propan-2-ylidene-λ6-sulfane
PubChem CID57233295
Molecular FormulaC5H12O2S
Molecular Weight136.22 g/mol
Exact Mass136.06
IUPAC Nameethyl-hydroxy-oxo-propan-2-ylidene-λ6-sulfane
SMILESCCS(=O)(O)=C(C)C
InChIInChI=1S/C5H12O2S/c1-4-8(6,7)5(2)3/h4H2,1-3H3,(H,6,7)
InChIKeyCMXIQCLTAKKQND-UHFFFAOYSA-N
XLogP0.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 50.98
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

hydroxy-methyl-oxo-propan-2-ylidene-λ6-sulfane
CID 57277264
ethanesulfonic acid;hexahydrofluoride
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CID 172802604
butane;sulfuric acid;zinc
CID 175431012
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lithium;sulfuric acid;fluoride
CID 161470529
ethane-1,2-diol;propane;sulfuric acid
CID 87108061
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CID 174912363

Frequently Asked Questions

What is the IUPAC name of ethyl-hydroxy-oxo-propan-2-ylidene-λ6-sulfane?
The IUPAC name of ethyl-hydroxy-oxo-propan-2-ylidene-λ6-sulfane (CID 57233295) is ethyl-hydroxy-oxo-propan-2-ylidene-λ6-sulfane.
What is the SMILES notation for ethyl-hydroxy-oxo-propan-2-ylidene-λ6-sulfane?
The canonical SMILES for ethyl-hydroxy-oxo-propan-2-ylidene-λ6-sulfane is CCS(=O)(O)=C(C)C.
What is the InChIKey of ethyl-hydroxy-oxo-propan-2-ylidene-λ6-sulfane?
The InChIKey is CMXIQCLTAKKQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2S/c1-4-8(6,7)5(2)3/h4H2,1-3H3,(H,6,7).
What are the key properties of ethyl-hydroxy-oxo-propan-2-ylidene-λ6-sulfane?
ethyl-hydroxy-oxo-propan-2-ylidene-λ6-sulfane has a molecular weight of 136.22 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-hydroxy-oxo-propan-2-ylidene-λ6-sulfane is sourced from PubChem (CID 57233295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).