N-(3-hydroxy-2-sulfanylpropyl)prop-2-enamide

C6H11NO2S — CID 88688139

IUPACN-(3-hydroxy-2-sulfanylpropyl)prop-2-enamide
SMILESC=CC(=O)NCC(S)CO
InChIInChI=1S/C6H11NO2S/c1-2-6(9)7-3-5(10)4-8/h2,5,8,10H,1,3-4H2,(H,7,9)
InChIKeyONZOWSFSPCTBIB-UHFFFAOYSA-N
MW161.23 g/mol
LogP-0.42
Rot. Bonds4

About N-(3-hydroxy-2-sulfanylpropyl)prop-2-enamide

N-(3-hydroxy-2-sulfanylpropyl)prop-2-enamide (PubChem CID 88688139) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is N-(3-hydroxy-2-sulfanylpropyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-hydroxy-2-sulfanylpropyl)prop-2-enamide
PubChem CID88688139
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC NameN-(3-hydroxy-2-sulfanylpropyl)prop-2-enamide
SMILESC=CC(=O)NCC(S)CO
InChIInChI=1S/C6H11NO2S/c1-2-6(9)7-3-5(10)4-8/h2,5,8,10H,1,3-4H2,(H,7,9)
InChIKeyONZOWSFSPCTBIB-UHFFFAOYSA-N
XLogP-0.42
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2-sulfanylpropyl)prop-2-enamide?
The IUPAC name of N-(3-hydroxy-2-sulfanylpropyl)prop-2-enamide (CID 88688139) is N-(3-hydroxy-2-sulfanylpropyl)prop-2-enamide.
What is the SMILES notation for N-(3-hydroxy-2-sulfanylpropyl)prop-2-enamide?
The canonical SMILES for N-(3-hydroxy-2-sulfanylpropyl)prop-2-enamide is C=CC(=O)NCC(S)CO.
What is the InChIKey of N-(3-hydroxy-2-sulfanylpropyl)prop-2-enamide?
The InChIKey is ONZOWSFSPCTBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-2-6(9)7-3-5(10)4-8/h2,5,8,10H,1,3-4H2,(H,7,9).
What are the key properties of N-(3-hydroxy-2-sulfanylpropyl)prop-2-enamide?
N-(3-hydroxy-2-sulfanylpropyl)prop-2-enamide has a molecular weight of 161.23 g/mol, XLogP of -0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2-sulfanylpropyl)prop-2-enamide is sourced from PubChem (CID 88688139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).