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

C7H16NO4S- — CID 57419764

IUPAC1,3-diethoxy-2-(sulfinatoamino)propane
SMILESCCOCC(COCC)NS(=O)[O-]
InChIInChI=1S/C7H17NO4S/c1-3-11-5-7(6-12-4-2)8-13(9)10/h7-8H,3-6H2,1-2H3,(H,9,10)/p-1
InChIKeyMQPJERZTTNKJHP-UHFFFAOYSA-M
MW210.27 g/mol
LogP-0.19
Rot. Bonds8

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

1,3-diethoxy-2-(sulfinatoamino)propane (PubChem CID 57419764) has the molecular formula C7H16NO4S- and a molecular weight of 210.27 g/mol. Its IUPAC name is 1,3-diethoxy-2-(sulfinatoamino)propane.

Molecular Properties

Compound Name1,3-diethoxy-2-(sulfinatoamino)propane
PubChem CID57419764
Molecular FormulaC7H16NO4S-
Molecular Weight210.27 g/mol
Exact Mass210.08
IUPAC Name1,3-diethoxy-2-(sulfinatoamino)propane
SMILESCCOCC(COCC)NS(=O)[O-]
InChIInChI=1S/C7H17NO4S/c1-3-11-5-7(6-12-4-2)8-13(9)10/h7-8H,3-6H2,1-2H3,(H,9,10)/p-1
InChIKeyMQPJERZTTNKJHP-UHFFFAOYSA-M
XLogP-0.19
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 5-0.19
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-Bis(1-aminoethoxy)propan-2-ylsulfamic acid
CID 22369889
1,3-Diethoxypropan-2-amine
CID 22595781
1-Methoxy-3-[2-(sulfinatoamino)ethoxy]propane
CID 23002756
1,3-Bis(2-aminoethoxy)propan-2-ylsulfamic acid
CID 53882288
1-Methoxy-2-(sulfinatoamino)propane
CID 57131576
1,3-Dimethoxy-2-(sulfinatoamino)propane
CID 57419762
1-Ethoxy-2-(sulfinatoamino)propane
CID 57419766
1-Propoxy-2-(sulfinatoamino)propane
CID 57419774
1-(3-Methoxypropoxy)propan-2-amine
CID 60918285
1,3-Dipropoxypropan-2-amine
CID 79574369
1-Ethoxy-3-methoxypropan-2-amine
CID 79577920
N-[(2S)-1-ethoxypropan-2-yl]thiohydroxylamine
CID 88556286

Frequently Asked Questions

What is the IUPAC name of 1,3-diethoxy-2-(sulfinatoamino)propane?
The IUPAC name of 1,3-diethoxy-2-(sulfinatoamino)propane (CID 57419764) is 1,3-diethoxy-2-(sulfinatoamino)propane.
What is the SMILES notation for 1,3-diethoxy-2-(sulfinatoamino)propane?
The canonical SMILES for 1,3-diethoxy-2-(sulfinatoamino)propane is CCOCC(COCC)NS(=O)[O-].
What is the InChIKey of 1,3-diethoxy-2-(sulfinatoamino)propane?
The InChIKey is MQPJERZTTNKJHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17NO4S/c1-3-11-5-7(6-12-4-2)8-13(9)10/h7-8H,3-6H2,1-2H3,(H,9,10)/p-1.
What are the key properties of 1,3-diethoxy-2-(sulfinatoamino)propane?
1,3-diethoxy-2-(sulfinatoamino)propane has a molecular weight of 210.27 g/mol, XLogP of -0.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethoxy-2-(sulfinatoamino)propane is sourced from PubChem (CID 57419764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).