2-methyl-1-oxo-1-(sulfinatoamino)oxypentane

C6H12NO4S- — CID 57021720

IUPAC2-methyl-1-oxo-1-(sulfinatoamino)oxypentane
SMILESCCCC(C)C(=O)ONS(=O)[O-]
InChIInChI=1S/C6H13NO4S/c1-3-4-5(2)6(8)11-7-12(9)10/h5,7H,3-4H2,1-2H3,(H,9,10)/p-1
InChIKeyHXNPMELSOYFULF-UHFFFAOYSA-M
MW194.23 g/mol
LogP0.26
Rot. Bonds5

About 2-methyl-1-oxo-1-(sulfinatoamino)oxypentane

2-methyl-1-oxo-1-(sulfinatoamino)oxypentane (PubChem CID 57021720) has the molecular formula C6H12NO4S- and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-methyl-1-oxo-1-(sulfinatoamino)oxypentane.

Molecular Properties

Compound Name2-methyl-1-oxo-1-(sulfinatoamino)oxypentane
PubChem CID57021720
Molecular FormulaC6H12NO4S-
Molecular Weight194.23 g/mol
Exact Mass194.05
IUPAC Name2-methyl-1-oxo-1-(sulfinatoamino)oxypentane
SMILESCCCC(C)C(=O)ONS(=O)[O-]
InChIInChI=1S/C6H13NO4S/c1-3-4-5(2)6(8)11-7-12(9)10/h5,7H,3-4H2,1-2H3,(H,9,10)/p-1
InChIKeyHXNPMELSOYFULF-UHFFFAOYSA-M
XLogP0.26
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-oxo-1-(sulfinatoamino)oxyethane
CID 57283346
(iodoamino)methyl 2-methylpentanoate
CID 170254350
ethyl 2-(phosphanylamino)pentanoate
CID 59113606
2-methylpentanoyl 2,5-dimethylhexanoate
CID 174916837
[(2R)-butan-2-yl] (2R)-2-methylpentanoate
CID 173085565
(2R)-2-methylpentanoyl chloride
CID 7160703
2-(sulfinatoamino)oxycarbonylhex-1-ene
CID 174362559
2-methylpentanehydrazide
CID 43183484
(2S)-N-ethoxy-2-methylpentanamide
CID 90228672
(6S)-4,6-dimethylnonan-5-one
CID 177467625
2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate
CID 123747278
2-(2-methylpentoxy)-2-oxoethanesulfinate
CID 91200813

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxo-1-(sulfinatoamino)oxypentane?
The IUPAC name of 2-methyl-1-oxo-1-(sulfinatoamino)oxypentane (CID 57021720) is 2-methyl-1-oxo-1-(sulfinatoamino)oxypentane.
What is the SMILES notation for 2-methyl-1-oxo-1-(sulfinatoamino)oxypentane?
The canonical SMILES for 2-methyl-1-oxo-1-(sulfinatoamino)oxypentane is CCCC(C)C(=O)ONS(=O)[O-].
What is the InChIKey of 2-methyl-1-oxo-1-(sulfinatoamino)oxypentane?
The InChIKey is HXNPMELSOYFULF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO4S/c1-3-4-5(2)6(8)11-7-12(9)10/h5,7H,3-4H2,1-2H3,(H,9,10)/p-1.
What are the key properties of 2-methyl-1-oxo-1-(sulfinatoamino)oxypentane?
2-methyl-1-oxo-1-(sulfinatoamino)oxypentane has a molecular weight of 194.23 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxo-1-(sulfinatoamino)oxypentane is sourced from PubChem (CID 57021720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).