1,3-dimethoxy-2-(sulfinatoamino)propane

C5H12NO4S- — CID 57419762

IUPAC1,3-dimethoxy-2-(sulfinatoamino)propane
SMILESCOCC(COC)NS(=O)[O-]
InChIInChI=1S/C5H13NO4S/c1-9-3-5(4-10-2)6-11(7)8/h5-6H,3-4H2,1-2H3,(H,7,8)/p-1
InChIKeyDWHUWMGYXXNRGP-UHFFFAOYSA-M
MW182.22 g/mol
LogP-0.97
Rot. Bonds6

About 1,3-dimethoxy-2-(sulfinatoamino)propane

1,3-dimethoxy-2-(sulfinatoamino)propane (PubChem CID 57419762) has the molecular formula C5H12NO4S- and a molecular weight of 182.22 g/mol. Its IUPAC name is 1,3-dimethoxy-2-(sulfinatoamino)propane.

Molecular Properties

Compound Name1,3-dimethoxy-2-(sulfinatoamino)propane
PubChem CID57419762
Molecular FormulaC5H12NO4S-
Molecular Weight182.22 g/mol
Exact Mass182.05
IUPAC Name1,3-dimethoxy-2-(sulfinatoamino)propane
SMILESCOCC(COC)NS(=O)[O-]
InChIInChI=1S/C5H13NO4S/c1-9-3-5(4-10-2)6-11(7)8/h5-6H,3-4H2,1-2H3,(H,7,8)/p-1
InChIKeyDWHUWMGYXXNRGP-UHFFFAOYSA-M
XLogP-0.97
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.97
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

1,3-Dimethoxypropan-2-amine
CID 1514160
1,3-Dimethoxypropan-2-amine hydrochloride
CID 18427749
(1-Methoxypropan-2-yl)sulfamic acid
CID 20316522
1-Methoxy-3-[2-(sulfinatoamino)ethoxy]propane
CID 23002756
(1-Methoxypropan-2-yl)sulfamyl chloride
CID 54307280
1-Methoxy-2-(sulfinatoamino)propane
CID 57131576
1,3-Diethoxy-2-(sulfinatoamino)propane
CID 57419764
1-Ethoxy-2-(sulfinatoamino)propane
CID 57419766
1-Propoxy-2-(sulfinatoamino)propane
CID 57419774
1-Ethoxy-3-methoxypropan-2-amine
CID 79577920
N-[(2S)-1-ethoxypropan-2-yl]thiohydroxylamine
CID 88556286
N-iodo-1,3-dimethoxypropan-2-amine
CID 130198301

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-2-(sulfinatoamino)propane?
The IUPAC name of 1,3-dimethoxy-2-(sulfinatoamino)propane (CID 57419762) is 1,3-dimethoxy-2-(sulfinatoamino)propane.
What is the SMILES notation for 1,3-dimethoxy-2-(sulfinatoamino)propane?
The canonical SMILES for 1,3-dimethoxy-2-(sulfinatoamino)propane is COCC(COC)NS(=O)[O-].
What is the InChIKey of 1,3-dimethoxy-2-(sulfinatoamino)propane?
The InChIKey is DWHUWMGYXXNRGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H13NO4S/c1-9-3-5(4-10-2)6-11(7)8/h5-6H,3-4H2,1-2H3,(H,7,8)/p-1.
What are the key properties of 1,3-dimethoxy-2-(sulfinatoamino)propane?
1,3-dimethoxy-2-(sulfinatoamino)propane has a molecular weight of 182.22 g/mol, XLogP of -0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-2-(sulfinatoamino)propane is sourced from PubChem (CID 57419762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).