O-(1-aminoethyl) 2-hydroxypropanethioate

C5H11NO2S — CID 87565384

IUPACO-(1-aminoethyl) 2-hydroxypropanethioate
SMILESCC(N)OC(=S)C(C)O
InChIInChI=1S/C5H11NO2S/c1-3(7)5(9)8-4(2)6/h3-4,7H,6H2,1-2H3
InChIKeyQOYMDAMYCMALSZ-UHFFFAOYSA-N
MW149.21 g/mol
LogP0.02
Rot. Bonds2

About O-(1-aminoethyl) 2-hydroxypropanethioate

O-(1-aminoethyl) 2-hydroxypropanethioate (PubChem CID 87565384) has the molecular formula C5H11NO2S and a molecular weight of 149.21 g/mol. Its IUPAC name is O-(1-aminoethyl) 2-hydroxypropanethioate.

Molecular Properties

Compound NameO-(1-aminoethyl) 2-hydroxypropanethioate
PubChem CID87565384
Molecular FormulaC5H11NO2S
Molecular Weight149.21 g/mol
Exact Mass149.05
IUPAC NameO-(1-aminoethyl) 2-hydroxypropanethioate
SMILESCC(N)OC(=S)C(C)O
InChIInChI=1S/C5H11NO2S/c1-3(7)5(9)8-4(2)6/h3-4,7H,6H2,1-2H3
InChIKeyQOYMDAMYCMALSZ-UHFFFAOYSA-N
XLogP0.02
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.21
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-(2-hydroxypropanethioyl) 2-hydroxypropanethioate
CID 87785980
O-ethenyl 2-hydroxypropanethioate
CID 154156558
O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxypropanethioate
CID 141169571
1-hydroxyethyl 2-amino-3-methylbutanoate
CID 87071351
1-aminoethanol;dihydrate
CID 174522772
carbamodithioic acid;propan-2-ol
CID 71434937
(2R)-2-aminopropanethioamide
CID 55285662
O-(1-propan-2-yloxyethyl) 2,3-dihydroxypropanethioate
CID 19756005
1-amino-3-hydroxybutane-2-thione
CID 91494041
iron(2+);bis(propan-2-yloxymethanedithioate)
CID 87139851
trimethylplumbyl 2-hydroxypropanoate
CID 16683262
bis(1-aminoethyl) pentanedioate
CID 155104048

Frequently Asked Questions

What is the IUPAC name of O-(1-aminoethyl) 2-hydroxypropanethioate?
The IUPAC name of O-(1-aminoethyl) 2-hydroxypropanethioate (CID 87565384) is O-(1-aminoethyl) 2-hydroxypropanethioate.
What is the SMILES notation for O-(1-aminoethyl) 2-hydroxypropanethioate?
The canonical SMILES for O-(1-aminoethyl) 2-hydroxypropanethioate is CC(N)OC(=S)C(C)O.
What is the InChIKey of O-(1-aminoethyl) 2-hydroxypropanethioate?
The InChIKey is QOYMDAMYCMALSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S/c1-3(7)5(9)8-4(2)6/h3-4,7H,6H2,1-2H3.
What are the key properties of O-(1-aminoethyl) 2-hydroxypropanethioate?
O-(1-aminoethyl) 2-hydroxypropanethioate has a molecular weight of 149.21 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1-aminoethyl) 2-hydroxypropanethioate is sourced from PubChem (CID 87565384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).