1-(2-aminoethylsulfanyl)propan-2-ol;oxalic acid

C7H15NO5S — CID 88837703

IUPAC1-(2-aminoethylsulfanyl)propan-2-ol;oxalic acid
SMILESCC(O)CSCCN.O=C(O)C(=O)O
InChIInChI=1S/C5H13NOS.C2H2O4/c1-5(7)4-8-3-2-6;3-1(4)2(5)6/h5,7H,2-4,6H2,1H3;(H,3,4)(H,5,6)
InChIKeyKFMLJAOWJIORIH-UHFFFAOYSA-N
MW225.27 g/mol
LogP-0.79
Rot. Bonds4

About 1-(2-aminoethylsulfanyl)propan-2-ol;oxalic acid

1-(2-aminoethylsulfanyl)propan-2-ol;oxalic acid (PubChem CID 88837703) has the molecular formula C7H15NO5S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1-(2-aminoethylsulfanyl)propan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-(2-aminoethylsulfanyl)propan-2-ol;oxalic acid
PubChem CID88837703
Molecular FormulaC7H15NO5S
Molecular Weight225.27 g/mol
Exact Mass225.07
IUPAC Name1-(2-aminoethylsulfanyl)propan-2-ol;oxalic acid
SMILESCC(O)CSCCN.O=C(O)C(=O)O
InChIInChI=1S/C5H13NOS.C2H2O4/c1-5(7)4-8-3-2-6;3-1(4)2(5)6/h5,7H,2-4,6H2,1H3;(H,3,4)(H,5,6)
InChIKeyKFMLJAOWJIORIH-UHFFFAOYSA-N
XLogP-0.79
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminoethylsulfanyl)-3-hydroxybutanoic acid
CID 82777991
2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
CID 5458409
1-(2-aminoethylsulfanyl)propane-2-sulfonic acid
CID 58599769
1-(2-aminoethylsulfanyl)butan-2-ol
CID 60884792
(2S)-2-(2-aminoethylsulfanylmethyl)-N,3-dimethyl-N-propan-2-ylbutanamide
CID 87280867
(3R)-4-(2-aminoethylsulfanyl)-3-(methylamino)butan-2-one
CID 58619794
3-(2-aminoethylsulfanyl)-2-methylpropane-1-thiol
CID 167028785
4-(2-hydroxypropylsulfanyl)butan-1-ol
CID 141337745
2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-hydroxybutanoic acid
CID 84556867
(2S)-1-ethylsulfanylpropan-2-ol
CID 10866320
1-(3-trimethoxysilylpropylsulfanyl)propan-2-ol
CID 20776575
1-[2-[3-(2-hydroxypropylsulfanyl)-2-[2-(2-hydroxypropylsulfanyl)ethylsulfanyl]propyl]sulfanylethylsulfanyl]propan-2-ol
CID 91170500

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethylsulfanyl)propan-2-ol;oxalic acid?
The IUPAC name of 1-(2-aminoethylsulfanyl)propan-2-ol;oxalic acid (CID 88837703) is 1-(2-aminoethylsulfanyl)propan-2-ol;oxalic acid.
What is the SMILES notation for 1-(2-aminoethylsulfanyl)propan-2-ol;oxalic acid?
The canonical SMILES for 1-(2-aminoethylsulfanyl)propan-2-ol;oxalic acid is CC(O)CSCCN.O=C(O)C(=O)O.
What is the InChIKey of 1-(2-aminoethylsulfanyl)propan-2-ol;oxalic acid?
The InChIKey is KFMLJAOWJIORIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NOS.C2H2O4/c1-5(7)4-8-3-2-6;3-1(4)2(5)6/h5,7H,2-4,6H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2-aminoethylsulfanyl)propan-2-ol;oxalic acid?
1-(2-aminoethylsulfanyl)propan-2-ol;oxalic acid has a molecular weight of 225.27 g/mol, XLogP of -0.79, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethylsulfanyl)propan-2-ol;oxalic acid is sourced from PubChem (CID 88837703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).