ethyl 3-sulfinooxybutanoate

C6H12O5S — CID 90802257

IUPACethyl 3-sulfinooxybutanoate
SMILESCCOC(=O)CC(C)OS(=O)O
InChIInChI=1S/C6H12O5S/c1-3-10-6(7)4-5(2)11-12(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyFOWXJMGILUDLIK-UHFFFAOYSA-N
MW196.22 g/mol
LogP0.48
Rot. Bonds5

About ethyl 3-sulfinooxybutanoate

ethyl 3-sulfinooxybutanoate (PubChem CID 90802257) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is ethyl 3-sulfinooxybutanoate.

Molecular Properties

Compound Nameethyl 3-sulfinooxybutanoate
PubChem CID90802257
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Nameethyl 3-sulfinooxybutanoate
SMILESCCOC(=O)CC(C)OS(=O)O
InChIInChI=1S/C6H12O5S/c1-3-10-6(7)4-5(2)11-12(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyFOWXJMGILUDLIK-UHFFFAOYSA-N
XLogP0.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-carbamoyloxybutanoate
CID 88785770
sulfino 3-methylbutanoate
CID 91281138
ethyl 3-[hydroxy(methyl)amino]butanoate
CID 131856293
ethyl (3R)-3-methanethioyloxybutanoate
CID 118053887
bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate
CID 162441217
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
(3S)-1-ethoxy-3-[hydroxy(oxido)azaniumyl]oxy-1-oxobutane
CID 163161730
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
CID 121011286
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
ethyl 3-(dimethylamino)butanoate
CID 3020377

Frequently Asked Questions

What is the IUPAC name of ethyl 3-sulfinooxybutanoate?
The IUPAC name of ethyl 3-sulfinooxybutanoate (CID 90802257) is ethyl 3-sulfinooxybutanoate.
What is the SMILES notation for ethyl 3-sulfinooxybutanoate?
The canonical SMILES for ethyl 3-sulfinooxybutanoate is CCOC(=O)CC(C)OS(=O)O.
What is the InChIKey of ethyl 3-sulfinooxybutanoate?
The InChIKey is FOWXJMGILUDLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-3-10-6(7)4-5(2)11-12(8)9/h5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of ethyl 3-sulfinooxybutanoate?
ethyl 3-sulfinooxybutanoate has a molecular weight of 196.22 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-sulfinooxybutanoate is sourced from PubChem (CID 90802257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).