3-(3-ethylsulfonylpropylamino)propane-1,2-diol

C8H19NO4S — CID 66170569

IUPAC3-(3-ethylsulfonylpropylamino)propane-1,2-diol
SMILESCCS(=O)(=O)CCCNCC(O)CO
InChIInChI=1S/C8H19NO4S/c1-2-14(12,13)5-3-4-9-6-8(11)7-10/h8-11H,2-7H2,1H3
InChIKeyQVCYCGJMUSEYRV-UHFFFAOYSA-N
MW225.31 g/mol
LogP-1.25
Rot. Bonds8

About 3-(3-ethylsulfonylpropylamino)propane-1,2-diol

3-(3-ethylsulfonylpropylamino)propane-1,2-diol (PubChem CID 66170569) has the molecular formula C8H19NO4S and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-(3-ethylsulfonylpropylamino)propane-1,2-diol.

Molecular Properties

Compound Name3-(3-ethylsulfonylpropylamino)propane-1,2-diol
PubChem CID66170569
Molecular FormulaC8H19NO4S
Molecular Weight225.31 g/mol
Exact Mass225.10
IUPAC Name3-(3-ethylsulfonylpropylamino)propane-1,2-diol
SMILESCCS(=O)(=O)CCCNCC(O)CO
InChIInChI=1S/C8H19NO4S/c1-2-14(12,13)5-3-4-9-6-8(11)7-10/h8-11H,2-7H2,1H3
InChIKeyQVCYCGJMUSEYRV-UHFFFAOYSA-N
XLogP-1.25
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfonylpropylamino)propane-1,2-diol?
The IUPAC name of 3-(3-ethylsulfonylpropylamino)propane-1,2-diol (CID 66170569) is 3-(3-ethylsulfonylpropylamino)propane-1,2-diol.
What is the SMILES notation for 3-(3-ethylsulfonylpropylamino)propane-1,2-diol?
The canonical SMILES for 3-(3-ethylsulfonylpropylamino)propane-1,2-diol is CCS(=O)(=O)CCCNCC(O)CO.
What is the InChIKey of 3-(3-ethylsulfonylpropylamino)propane-1,2-diol?
The InChIKey is QVCYCGJMUSEYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO4S/c1-2-14(12,13)5-3-4-9-6-8(11)7-10/h8-11H,2-7H2,1H3.
What are the key properties of 3-(3-ethylsulfonylpropylamino)propane-1,2-diol?
3-(3-ethylsulfonylpropylamino)propane-1,2-diol has a molecular weight of 225.31 g/mol, XLogP of -1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfonylpropylamino)propane-1,2-diol is sourced from PubChem (CID 66170569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).