2-hydroxy-N-(2-hydroxyethyl)-3-sulfanylpropanamide

C5H11NO3S — CID 86078398

IUPAC2-hydroxy-N-(2-hydroxyethyl)-3-sulfanylpropanamide
SMILESO=C(NCCO)C(O)CS
InChIInChI=1S/C5H11NO3S/c7-2-1-6-5(9)4(8)3-10/h4,7-8,10H,1-3H2,(H,6,9)
InChIKeyOOBCQQNLDNGTPR-UHFFFAOYSA-N
MW165.21 g/mol
LogP-1.61
Rot. Bonds4

About 2-hydroxy-N-(2-hydroxyethyl)-3-sulfanylpropanamide

2-hydroxy-N-(2-hydroxyethyl)-3-sulfanylpropanamide (PubChem CID 86078398) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is 2-hydroxy-N-(2-hydroxyethyl)-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-hydroxy-N-(2-hydroxyethyl)-3-sulfanylpropanamide
PubChem CID86078398
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Name2-hydroxy-N-(2-hydroxyethyl)-3-sulfanylpropanamide
SMILESO=C(NCCO)C(O)CS
InChIInChI=1S/C5H11NO3S/c7-2-1-6-5(9)4(8)3-10/h4,7-8,10H,1-3H2,(H,6,9)
InChIKeyOOBCQQNLDNGTPR-UHFFFAOYSA-N
XLogP-1.61
TPSA69.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(2-hydroxyethyl)-3-sulfanylpropanamide?
The IUPAC name of 2-hydroxy-N-(2-hydroxyethyl)-3-sulfanylpropanamide (CID 86078398) is 2-hydroxy-N-(2-hydroxyethyl)-3-sulfanylpropanamide.
What is the SMILES notation for 2-hydroxy-N-(2-hydroxyethyl)-3-sulfanylpropanamide?
The canonical SMILES for 2-hydroxy-N-(2-hydroxyethyl)-3-sulfanylpropanamide is O=C(NCCO)C(O)CS.
What is the InChIKey of 2-hydroxy-N-(2-hydroxyethyl)-3-sulfanylpropanamide?
The InChIKey is OOBCQQNLDNGTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S/c7-2-1-6-5(9)4(8)3-10/h4,7-8,10H,1-3H2,(H,6,9).
What are the key properties of 2-hydroxy-N-(2-hydroxyethyl)-3-sulfanylpropanamide?
2-hydroxy-N-(2-hydroxyethyl)-3-sulfanylpropanamide has a molecular weight of 165.21 g/mol, XLogP of -1.61, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-(2-hydroxyethyl)-3-sulfanylpropanamide is sourced from PubChem (CID 86078398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).