3-imino-5-methyl-1-oxo-1-propan-2-yloxyhexane-2-sulfinate

C10H18NO4S- — CID 56992153

IUPAC3-imino-5-methyl-1-oxo-1-propan-2-yloxyhexane-2-sulfinate
SMILES[H]/N=C(\CC(C)C)C(C(=O)OC(C)C)S(=O)[O-]
InChIInChI=1S/C10H19NO4S/c1-6(2)5-8(11)9(16(13)14)10(12)15-7(3)4/h6-7,9,11H,5H2,1-4H3,(H,13,14)/p-1/b11-8+
InChIKeyVVKUWWSJNDNGJD-DHZHZOJOSA-M
MW248.32 g/mol
LogP1.25
Rot. Bonds6

About 3-imino-5-methyl-1-oxo-1-propan-2-yloxyhexane-2-sulfinate

3-imino-5-methyl-1-oxo-1-propan-2-yloxyhexane-2-sulfinate (PubChem CID 56992153) has the molecular formula C10H18NO4S- and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-imino-5-methyl-1-oxo-1-propan-2-yloxyhexane-2-sulfinate.

Molecular Properties

Compound Name3-imino-5-methyl-1-oxo-1-propan-2-yloxyhexane-2-sulfinate
PubChem CID56992153
Molecular FormulaC10H18NO4S-
Molecular Weight248.32 g/mol
Exact Mass248.10
IUPAC Name3-imino-5-methyl-1-oxo-1-propan-2-yloxyhexane-2-sulfinate
SMILES[H]/N=C(\CC(C)C)C(C(=O)OC(C)C)S(=O)[O-]
InChIInChI=1S/C10H19NO4S/c1-6(2)5-8(11)9(16(13)14)10(12)15-7(3)4/h6-7,9,11H,5H2,1-4H3,(H,13,14)/p-1/b11-8+
InChIKeyVVKUWWSJNDNGJD-DHZHZOJOSA-M
XLogP1.25
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-imino-5-methyl-1-oxo-1-propan-2-yloxyhexane-2-sulfinate?
The IUPAC name of 3-imino-5-methyl-1-oxo-1-propan-2-yloxyhexane-2-sulfinate (CID 56992153) is 3-imino-5-methyl-1-oxo-1-propan-2-yloxyhexane-2-sulfinate.
What is the SMILES notation for 3-imino-5-methyl-1-oxo-1-propan-2-yloxyhexane-2-sulfinate?
The canonical SMILES for 3-imino-5-methyl-1-oxo-1-propan-2-yloxyhexane-2-sulfinate is [H]/N=C(\CC(C)C)C(C(=O)OC(C)C)S(=O)[O-].
What is the InChIKey of 3-imino-5-methyl-1-oxo-1-propan-2-yloxyhexane-2-sulfinate?
The InChIKey is VVKUWWSJNDNGJD-DHZHZOJOSA-M. The full InChI is InChI=1S/C10H19NO4S/c1-6(2)5-8(11)9(16(13)14)10(12)15-7(3)4/h6-7,9,11H,5H2,1-4H3,(H,13,14)/p-1/b11-8+.
What are the key properties of 3-imino-5-methyl-1-oxo-1-propan-2-yloxyhexane-2-sulfinate?
3-imino-5-methyl-1-oxo-1-propan-2-yloxyhexane-2-sulfinate has a molecular weight of 248.32 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-5-methyl-1-oxo-1-propan-2-yloxyhexane-2-sulfinate is sourced from PubChem (CID 56992153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).