3-hydroxy-2-(4-octylphenyl)sulfanylpyrimidin-4-one

C18H24N2O2S — CID 67823309

IUPAC3-hydroxy-2-(4-octylphenyl)sulfanylpyrimidin-4-one
SMILESCCCCCCCCc1ccc(Sc2nccc(=O)n2O)cc1
InChIInChI=1S/C18H24N2O2S/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)23-18-19-14-13-17(21)20(18)22/h9-14,22H,2-8H2,1H3
InChIKeyAUDBKGUPLXNAAG-UHFFFAOYSA-N
MW332.47 g/mol
LogP4.53
Rot. Bonds9

About 3-hydroxy-2-(4-octylphenyl)sulfanylpyrimidin-4-one

3-hydroxy-2-(4-octylphenyl)sulfanylpyrimidin-4-one (PubChem CID 67823309) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-hydroxy-2-(4-octylphenyl)sulfanylpyrimidin-4-one.

Molecular Properties

Compound Name3-hydroxy-2-(4-octylphenyl)sulfanylpyrimidin-4-one
PubChem CID67823309
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name3-hydroxy-2-(4-octylphenyl)sulfanylpyrimidin-4-one
SMILESCCCCCCCCc1ccc(Sc2nccc(=O)n2O)cc1
InChIInChI=1S/C18H24N2O2S/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)23-18-19-14-13-17(21)20(18)22/h9-14,22H,2-8H2,1H3
InChIKeyAUDBKGUPLXNAAG-UHFFFAOYSA-N
XLogP4.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

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CID 143882001
2-(4-decylphenyl)sulfanylacetic acid
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5,8-dihydroxy-2-(4-octylphenyl)sulfanylnaphthalene-1,4-dione
CID 54218381
1-butyl-4-nonylbenzene
CID 59545302
1-octyl-4-phenylsulfanylbenzene;phenylmethanol
CID 143504950
sodium 2-(4-dodecylphenyl)sulfanylacetate
CID 139931915
(4-dodecylphenyl) thiohypochlorite
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(4-undecylphenyl) thiohypochlorite
CID 144733543
1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543307
5,8-dihydroxy-2-(4-pentylphenyl)sulfanylnaphthalene-1,4-dione
CID 54177563
S-(4-heptylphenyl) 4-heptylbenzenecarbothioate
CID 86014227
3-(4-dodecylphenyl)sulfanylphenol
CID 19594225

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(4-octylphenyl)sulfanylpyrimidin-4-one?
The IUPAC name of 3-hydroxy-2-(4-octylphenyl)sulfanylpyrimidin-4-one (CID 67823309) is 3-hydroxy-2-(4-octylphenyl)sulfanylpyrimidin-4-one.
What is the SMILES notation for 3-hydroxy-2-(4-octylphenyl)sulfanylpyrimidin-4-one?
The canonical SMILES for 3-hydroxy-2-(4-octylphenyl)sulfanylpyrimidin-4-one is CCCCCCCCc1ccc(Sc2nccc(=O)n2O)cc1.
What is the InChIKey of 3-hydroxy-2-(4-octylphenyl)sulfanylpyrimidin-4-one?
The InChIKey is AUDBKGUPLXNAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)23-18-19-14-13-17(21)20(18)22/h9-14,22H,2-8H2,1H3.
What are the key properties of 3-hydroxy-2-(4-octylphenyl)sulfanylpyrimidin-4-one?
3-hydroxy-2-(4-octylphenyl)sulfanylpyrimidin-4-one has a molecular weight of 332.47 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4-octylphenyl)sulfanylpyrimidin-4-one is sourced from PubChem (CID 67823309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).