3-amino-5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-pyridin-2-one

C8H12N2O3S — CID 170819565

IUPAC3-amino-5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-pyridin-2-one
SMILESNc1cc(C(O)C(O)CS)c[nH]c1=O
InChIInChI=1S/C8H12N2O3S/c9-5-1-4(2-10-8(5)13)7(12)6(11)3-14/h1-2,6-7,11-12,14H,3,9H2,(H,10,13)
InChIKeyKQRFVTMPCJSTIN-UHFFFAOYSA-N
MW216.26 g/mol
LogP-0.72
Rot. Bonds3

About 3-amino-5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-pyridin-2-one

3-amino-5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-pyridin-2-one (PubChem CID 170819565) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 3-amino-5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-amino-5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-pyridin-2-one
PubChem CID170819565
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name3-amino-5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-pyridin-2-one
SMILESNc1cc(C(O)C(O)CS)c[nH]c1=O
InChIInChI=1S/C8H12N2O3S/c9-5-1-4(2-10-8(5)13)7(12)6(11)3-14/h1-2,6-7,11-12,14H,3,9H2,(H,10,13)
InChIKeyKQRFVTMPCJSTIN-UHFFFAOYSA-N
XLogP-0.72
TPSA99.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 3-amino-5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-pyridin-2-one?
The IUPAC name of 3-amino-5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-pyridin-2-one (CID 170819565) is 3-amino-5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-amino-5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-pyridin-2-one?
The canonical SMILES for 3-amino-5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-pyridin-2-one is Nc1cc(C(O)C(O)CS)c[nH]c1=O.
What is the InChIKey of 3-amino-5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-pyridin-2-one?
The InChIKey is KQRFVTMPCJSTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c9-5-1-4(2-10-8(5)13)7(12)6(11)3-14/h1-2,6-7,11-12,14H,3,9H2,(H,10,13).
What are the key properties of 3-amino-5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-pyridin-2-one?
3-amino-5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-pyridin-2-one has a molecular weight of 216.26 g/mol, XLogP of -0.72, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-pyridin-2-one is sourced from PubChem (CID 170819565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).