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

C5H13NO4S — CID 57419763

IUPAC1,3-dimethoxy-2-(sulfinoamino)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)
InChIKeyDWHUWMGYXXNRGP-UHFFFAOYSA-N
MW183.23 g/mol
LogP-0.63
Rot. Bonds6

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

1,3-dimethoxy-2-(sulfinoamino)propane (PubChem CID 57419763) has the molecular formula C5H13NO4S and a molecular weight of 183.23 g/mol. Its IUPAC name is 1,3-dimethoxy-2-(sulfinoamino)propane.

Molecular Properties

Compound Name1,3-dimethoxy-2-(sulfinoamino)propane
PubChem CID57419763
Molecular FormulaC5H13NO4S
Molecular Weight183.23 g/mol
Exact Mass183.06
IUPAC Name1,3-dimethoxy-2-(sulfinoamino)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)
InChIKeyDWHUWMGYXXNRGP-UHFFFAOYSA-N
XLogP-0.63
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethoxy-N-methylpropan-2-amine;ethane
CID 171819113
1-[1-(sulfinoamino)ethoxy]propane
CID 130220173
N-(1-methoxybutan-2-yl)hydroxylamine
CID 54458429
1-butylsulfinyl-3-methoxy-N-methylpropan-2-amine
CID 107508809
(2S)-1-(18F)fluoro-3-methoxypropan-2-ol
CID 122413426
1-fluoro-3-methoxypropan-2-ol
CID 53422469
N,N-diethyl-2-[3-methoxy-2-(methylamino)propyl]sulfinylacetamide
CID 114232956
N-(1-methoxybutan-2-yl)propanamide
CID 64590697
1-methoxy-3-methyl-1-oxo-2-(sulfinoamino)butane
CID 159607588
N-[(2R)-1-methoxybutan-2-yl]acetamide
CID 118873564
1-(benzenesulfinyl)-3-methoxy-N-methylpropan-2-amine
CID 107508704
1-methoxy-N,4-dimethylpentan-2-amine
CID 13140129

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-2-(sulfinoamino)propane?
The IUPAC name of 1,3-dimethoxy-2-(sulfinoamino)propane (CID 57419763) is 1,3-dimethoxy-2-(sulfinoamino)propane.
What is the SMILES notation for 1,3-dimethoxy-2-(sulfinoamino)propane?
The canonical SMILES for 1,3-dimethoxy-2-(sulfinoamino)propane is COCC(COC)NS(=O)O.
What is the InChIKey of 1,3-dimethoxy-2-(sulfinoamino)propane?
The InChIKey is DWHUWMGYXXNRGP-UHFFFAOYSA-N. 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).
What are the key properties of 1,3-dimethoxy-2-(sulfinoamino)propane?
1,3-dimethoxy-2-(sulfinoamino)propane has a molecular weight of 183.23 g/mol, XLogP of -0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-2-(sulfinoamino)propane is sourced from PubChem (CID 57419763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).