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

C8H11NO4S — CID 170819639

IUPAC5-(1,2-dihydroxy-3-sulfanylpropyl)-3-hydroxy-1H-pyridin-2-one
SMILESO=c1[nH]cc(C(O)C(O)CS)cc1O
InChIInChI=1S/C8H11NO4S/c10-5-1-4(2-9-8(5)13)7(12)6(11)3-14/h1-2,6-7,10-12,14H,3H2,(H,9,13)
InChIKeyDQAFSNPBLCRPCQ-UHFFFAOYSA-N
MW217.25 g/mol
LogP-0.60
Rot. Bonds3

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

5-(1,2-dihydroxy-3-sulfanylpropyl)-3-hydroxy-1H-pyridin-2-one (PubChem CID 170819639) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is 5-(1,2-dihydroxy-3-sulfanylpropyl)-3-hydroxy-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(1,2-dihydroxy-3-sulfanylpropyl)-3-hydroxy-1H-pyridin-2-one
PubChem CID170819639
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name5-(1,2-dihydroxy-3-sulfanylpropyl)-3-hydroxy-1H-pyridin-2-one
SMILESO=c1[nH]cc(C(O)C(O)CS)cc1O
InChIInChI=1S/C8H11NO4S/c10-5-1-4(2-9-8(5)13)7(12)6(11)3-14/h1-2,6-7,10-12,14H,3H2,(H,9,13)
InChIKeyDQAFSNPBLCRPCQ-UHFFFAOYSA-N
XLogP-0.60
TPSA93.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-0.60
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 5-(1,2-dihydroxy-3-sulfanylpropyl)-3-hydroxy-1H-pyridin-2-one?
The IUPAC name of 5-(1,2-dihydroxy-3-sulfanylpropyl)-3-hydroxy-1H-pyridin-2-one (CID 170819639) is 5-(1,2-dihydroxy-3-sulfanylpropyl)-3-hydroxy-1H-pyridin-2-one.
What is the SMILES notation for 5-(1,2-dihydroxy-3-sulfanylpropyl)-3-hydroxy-1H-pyridin-2-one?
The canonical SMILES for 5-(1,2-dihydroxy-3-sulfanylpropyl)-3-hydroxy-1H-pyridin-2-one is O=c1[nH]cc(C(O)C(O)CS)cc1O.
What is the InChIKey of 5-(1,2-dihydroxy-3-sulfanylpropyl)-3-hydroxy-1H-pyridin-2-one?
The InChIKey is DQAFSNPBLCRPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c10-5-1-4(2-9-8(5)13)7(12)6(11)3-14/h1-2,6-7,10-12,14H,3H2,(H,9,13).
What are the key properties of 5-(1,2-dihydroxy-3-sulfanylpropyl)-3-hydroxy-1H-pyridin-2-one?
5-(1,2-dihydroxy-3-sulfanylpropyl)-3-hydroxy-1H-pyridin-2-one has a molecular weight of 217.25 g/mol, XLogP of -0.60, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dihydroxy-3-sulfanylpropyl)-3-hydroxy-1H-pyridin-2-one is sourced from PubChem (CID 170819639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).