1-hydroxy-3-pyridin-4-ylsulfanylpropan-2-one

C8H9NO2S — CID 57118448

IUPAC1-hydroxy-3-pyridin-4-ylsulfanylpropan-2-one
SMILESO=C(CO)CSc1ccncc1
InChIInChI=1S/C8H9NO2S/c10-5-7(11)6-12-8-1-3-9-4-2-8/h1-4,10H,5-6H2
InChIKeyLWBAVALHHGGZIY-UHFFFAOYSA-N
MW183.23 g/mol
LogP0.74
Rot. Bonds4

About 1-hydroxy-3-pyridin-4-ylsulfanylpropan-2-one

1-hydroxy-3-pyridin-4-ylsulfanylpropan-2-one (PubChem CID 57118448) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 1-hydroxy-3-pyridin-4-ylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-hydroxy-3-pyridin-4-ylsulfanylpropan-2-one
PubChem CID57118448
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name1-hydroxy-3-pyridin-4-ylsulfanylpropan-2-one
SMILESO=C(CO)CSc1ccncc1
InChIInChI=1S/C8H9NO2S/c10-5-7(11)6-12-8-1-3-9-4-2-8/h1-4,10H,5-6H2
InChIKeyLWBAVALHHGGZIY-UHFFFAOYSA-N
XLogP0.74
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(Pyridin-2-ylsulfanyl)-acetic acid
CID 654661
3-(Pyridin-2-ylsulfanyl)propanoic acid
CID 2767905
(4-Pyridylthio)acetic acid
CID 82574
Ethyl 2-(pyridin-2-ylthio)acetate
CID 6464675
2-(2-Pyridylthio)ethan-1-ol
CID 2774933
1-Isopropoxy-3-(2-pyridinylthio)-2-propanol
CID 4987134
4-(2-Hydroxy-2,2-bis-phosphono-ethylsulfanyl)-pyridinium
CID 405376
Pyridine, 4-(propylthio)-
CID 592710
4-Pyridylmercaptoacetyl chloride hydrochloride
CID 117953
Propionic acid, 2-methyl-2-(2-pyridylthio)-(8CI)
CID 11557470
Pyridine, 4-(ethylthio)-
CID 83640
Propanoic acid, 3-(2-pyridinylthio)-, ethyl ester
CID 687336

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-pyridin-4-ylsulfanylpropan-2-one?
The IUPAC name of 1-hydroxy-3-pyridin-4-ylsulfanylpropan-2-one (CID 57118448) is 1-hydroxy-3-pyridin-4-ylsulfanylpropan-2-one.
What is the SMILES notation for 1-hydroxy-3-pyridin-4-ylsulfanylpropan-2-one?
The canonical SMILES for 1-hydroxy-3-pyridin-4-ylsulfanylpropan-2-one is O=C(CO)CSc1ccncc1.
What is the InChIKey of 1-hydroxy-3-pyridin-4-ylsulfanylpropan-2-one?
The InChIKey is LWBAVALHHGGZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c10-5-7(11)6-12-8-1-3-9-4-2-8/h1-4,10H,5-6H2.
What are the key properties of 1-hydroxy-3-pyridin-4-ylsulfanylpropan-2-one?
1-hydroxy-3-pyridin-4-ylsulfanylpropan-2-one has a molecular weight of 183.23 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-pyridin-4-ylsulfanylpropan-2-one is sourced from PubChem (CID 57118448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).