1-ethoxy-3-imino-5-methyl-1-oxohexane-2-sulfinic acid

C9H17NO4S — CID 56982663

IUPAC1-ethoxy-3-imino-5-methyl-1-oxohexane-2-sulfinic acid
SMILES[H]/N=C(\CC(C)C)C(C(=O)OCC)S(=O)O
InChIInChI=1S/C9H17NO4S/c1-4-14-9(11)8(15(12)13)7(10)5-6(2)3/h6,8,10H,4-5H2,1-3H3,(H,12,13)/b10-7+
InChIKeyADCXXZKEWUDGIY-JXMROGBWSA-N
MW235.30 g/mol
LogP1.21
Rot. Bonds6

About 1-ethoxy-3-imino-5-methyl-1-oxohexane-2-sulfinic acid

1-ethoxy-3-imino-5-methyl-1-oxohexane-2-sulfinic acid (PubChem CID 56982663) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 1-ethoxy-3-imino-5-methyl-1-oxohexane-2-sulfinic acid.

Molecular Properties

Compound Name1-ethoxy-3-imino-5-methyl-1-oxohexane-2-sulfinic acid
PubChem CID56982663
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name1-ethoxy-3-imino-5-methyl-1-oxohexane-2-sulfinic acid
SMILES[H]/N=C(\CC(C)C)C(C(=O)OCC)S(=O)O
InChIInChI=1S/C9H17NO4S/c1-4-14-9(11)8(15(12)13)7(10)5-6(2)3/h6,8,10H,4-5H2,1-3H3,(H,12,13)/b10-7+
InChIKeyADCXXZKEWUDGIY-JXMROGBWSA-N
XLogP1.21
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-imino-5-methyl-1-oxo-1-propan-2-yloxyhexane-2-sulfinate
CID 56992153
ethyl 3-sulfinooxybutanoate
CID 90802257
4-ethoxy-2-imino-4-oxo-1-phenylbutane-1-sulfinic acid
CID 57074835
[(2R)-1-ethoxy-1-oxopropan-2-yl]azanium
CID 6932860
sulfino 3-methylbutanoate
CID 91281138
[(E)-2-ethoxycarbonyl-3-imino-5-methylhex-1-enyl]-methylazanium
CID 144666629
ethyl sulfino carbonate
CID 57236503
ethyl 2-[hydroxy(methyl)amino]-2-iminoacetate
CID 24976651
diethyl 3-imino-2-isocyanopentanedioate
CID 90849207
diethyl 2-methylpropanedioate;zirconium
CID 174876844
[(2S)-1-ethoxy-1-oxopropan-2-yl]-trimethylazanium
CID 100930831
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-imino-5-methyl-1-oxohexane-2-sulfinic acid?
The IUPAC name of 1-ethoxy-3-imino-5-methyl-1-oxohexane-2-sulfinic acid (CID 56982663) is 1-ethoxy-3-imino-5-methyl-1-oxohexane-2-sulfinic acid.
What is the SMILES notation for 1-ethoxy-3-imino-5-methyl-1-oxohexane-2-sulfinic acid?
The canonical SMILES for 1-ethoxy-3-imino-5-methyl-1-oxohexane-2-sulfinic acid is [H]/N=C(\CC(C)C)C(C(=O)OCC)S(=O)O.
What is the InChIKey of 1-ethoxy-3-imino-5-methyl-1-oxohexane-2-sulfinic acid?
The InChIKey is ADCXXZKEWUDGIY-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-4-14-9(11)8(15(12)13)7(10)5-6(2)3/h6,8,10H,4-5H2,1-3H3,(H,12,13)/b10-7+.
What are the key properties of 1-ethoxy-3-imino-5-methyl-1-oxohexane-2-sulfinic acid?
1-ethoxy-3-imino-5-methyl-1-oxohexane-2-sulfinic acid has a molecular weight of 235.30 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-imino-5-methyl-1-oxohexane-2-sulfinic acid is sourced from PubChem (CID 56982663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).