5-(1,2-dihydroxy-3-sulfanylpropyl)-4-methyl-1H-pyridin-2-one

C9H13NO3S — CID 170819667

IUPAC5-(1,2-dihydroxy-3-sulfanylpropyl)-4-methyl-1H-pyridin-2-one
SMILESCc1cc(=O)[nH]cc1C(O)C(O)CS
InChIInChI=1S/C9H13NO3S/c1-5-2-8(12)10-3-6(5)9(13)7(11)4-14/h2-3,7,9,11,13-14H,4H2,1H3,(H,10,12)
InChIKeyQNGKNQUKZWHQEZ-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.01
Rot. Bonds3

About 5-(1,2-dihydroxy-3-sulfanylpropyl)-4-methyl-1H-pyridin-2-one

5-(1,2-dihydroxy-3-sulfanylpropyl)-4-methyl-1H-pyridin-2-one (PubChem CID 170819667) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 5-(1,2-dihydroxy-3-sulfanylpropyl)-4-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(1,2-dihydroxy-3-sulfanylpropyl)-4-methyl-1H-pyridin-2-one
PubChem CID170819667
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name5-(1,2-dihydroxy-3-sulfanylpropyl)-4-methyl-1H-pyridin-2-one
SMILESCc1cc(=O)[nH]cc1C(O)C(O)CS
InChIInChI=1S/C9H13NO3S/c1-5-2-8(12)10-3-6(5)9(13)7(11)4-14/h2-3,7,9,11,13-14H,4H2,1H3,(H,10,12)
InChIKeyQNGKNQUKZWHQEZ-UHFFFAOYSA-N
XLogP0.01
TPSA73.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,4-dihydroxy-4-(4-methyl-6-oxo-1H-pyridin-3-yl)butanoate
CID 171897173
1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819432
1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820912
1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone
CID 170820216
1-(6-chloro-1H-indol-3-yl)-3-sulfanylpropane-1,2-diol
CID 170821278
1-(5-methyl-1H-pyrazol-4-yl)-3-sulfanylpropane-1,2-diol
CID 170819275
4,5-dimethyl-1H-pyridin-2-one;molecular hydrogen
CID 145360200
1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819408
5-chloro-4-methyl-1H-pyridin-2-one
CID 46739797
1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819508
5-(chloromethyl)-4-methyl-1H-pyridin-2-one
CID 102545705
1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819807

Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dihydroxy-3-sulfanylpropyl)-4-methyl-1H-pyridin-2-one?
The IUPAC name of 5-(1,2-dihydroxy-3-sulfanylpropyl)-4-methyl-1H-pyridin-2-one (CID 170819667) is 5-(1,2-dihydroxy-3-sulfanylpropyl)-4-methyl-1H-pyridin-2-one.
What is the SMILES notation for 5-(1,2-dihydroxy-3-sulfanylpropyl)-4-methyl-1H-pyridin-2-one?
The canonical SMILES for 5-(1,2-dihydroxy-3-sulfanylpropyl)-4-methyl-1H-pyridin-2-one is Cc1cc(=O)[nH]cc1C(O)C(O)CS.
What is the InChIKey of 5-(1,2-dihydroxy-3-sulfanylpropyl)-4-methyl-1H-pyridin-2-one?
The InChIKey is QNGKNQUKZWHQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-5-2-8(12)10-3-6(5)9(13)7(11)4-14/h2-3,7,9,11,13-14H,4H2,1H3,(H,10,12).
What are the key properties of 5-(1,2-dihydroxy-3-sulfanylpropyl)-4-methyl-1H-pyridin-2-one?
5-(1,2-dihydroxy-3-sulfanylpropyl)-4-methyl-1H-pyridin-2-one has a molecular weight of 215.27 g/mol, XLogP of 0.01, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dihydroxy-3-sulfanylpropyl)-4-methyl-1H-pyridin-2-one is sourced from PubChem (CID 170819667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).