ethane;2-(hydroxymethyl)-2-(2-hydroxysulfanylethylamino)propane-1,3-diol

C8H21NO4S — CID 163296526

IUPACethane;2-(hydroxymethyl)-2-(2-hydroxysulfanylethylamino)propane-1,3-diol
SMILESCC.OCC(CO)(CO)NCCSO
InChIInChI=1S/C6H15NO4S.C2H6/c8-3-6(4-9,5-10)7-1-2-12-11;1-2/h7-11H,1-5H2;1-2H3
InChIKeyMZPUQGLAXHBJLD-UHFFFAOYSA-N
MW227.33 g/mol
LogP-0.48
Rot. Bonds7

About ethane;2-(hydroxymethyl)-2-(2-hydroxysulfanylethylamino)propane-1,3-diol

ethane;2-(hydroxymethyl)-2-(2-hydroxysulfanylethylamino)propane-1,3-diol (PubChem CID 163296526) has the molecular formula C8H21NO4S and a molecular weight of 227.33 g/mol. Its IUPAC name is ethane;2-(hydroxymethyl)-2-(2-hydroxysulfanylethylamino)propane-1,3-diol.

Molecular Properties

Compound Nameethane;2-(hydroxymethyl)-2-(2-hydroxysulfanylethylamino)propane-1,3-diol
PubChem CID163296526
Molecular FormulaC8H21NO4S
Molecular Weight227.33 g/mol
Exact Mass227.12
IUPAC Nameethane;2-(hydroxymethyl)-2-(2-hydroxysulfanylethylamino)propane-1,3-diol
SMILESCC.OCC(CO)(CO)NCCSO
InChIInChI=1S/C6H15NO4S.C2H6/c8-3-6(4-9,5-10)7-1-2-12-11;1-2/h7-11H,1-5H2;1-2H3
InChIKeyMZPUQGLAXHBJLD-UHFFFAOYSA-N
XLogP-0.48
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(2-methylsulfanylethylamino)butan-1-ol
CID 115648487
2-[2-(diethylamino)ethylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852678
2-(hydroxymethyl)-2-[(3-hydroxy-3-methylbutyl)amino]propane-1,3-diol
CID 107852406
2-(hydroxymethyl)-2-(pent-3-ynylamino)propane-1,3-diol
CID 107852643
carbonic acid;2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 137364523
2-(hydroxymethyl)-2-(5-hydroxypentylamino)propane-1,3-diol
CID 107852422
2-ethyl-2-(4-hydroxybutylamino)propane-1,3-diol
CID 107865357
2-(hydroxymethyl)-2-[[(2R)-2-hydroxypropyl]amino]propane-1,3-diol
CID 107852675
2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol
CID 171384753
5-butan-2-ylsulfanyl-2-ethyl-2-(propylamino)pentan-1-ol
CID 106811083
methyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetate
CID 54443820
2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol
CID 107850968

Frequently Asked Questions

What is the IUPAC name of ethane;2-(hydroxymethyl)-2-(2-hydroxysulfanylethylamino)propane-1,3-diol?
The IUPAC name of ethane;2-(hydroxymethyl)-2-(2-hydroxysulfanylethylamino)propane-1,3-diol (CID 163296526) is ethane;2-(hydroxymethyl)-2-(2-hydroxysulfanylethylamino)propane-1,3-diol.
What is the SMILES notation for ethane;2-(hydroxymethyl)-2-(2-hydroxysulfanylethylamino)propane-1,3-diol?
The canonical SMILES for ethane;2-(hydroxymethyl)-2-(2-hydroxysulfanylethylamino)propane-1,3-diol is CC.OCC(CO)(CO)NCCSO.
What is the InChIKey of ethane;2-(hydroxymethyl)-2-(2-hydroxysulfanylethylamino)propane-1,3-diol?
The InChIKey is MZPUQGLAXHBJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO4S.C2H6/c8-3-6(4-9,5-10)7-1-2-12-11;1-2/h7-11H,1-5H2;1-2H3.
What are the key properties of ethane;2-(hydroxymethyl)-2-(2-hydroxysulfanylethylamino)propane-1,3-diol?
ethane;2-(hydroxymethyl)-2-(2-hydroxysulfanylethylamino)propane-1,3-diol has a molecular weight of 227.33 g/mol, XLogP of -0.48, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(hydroxymethyl)-2-(2-hydroxysulfanylethylamino)propane-1,3-diol is sourced from PubChem (CID 163296526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).