4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one

C8H12N2O2S — CID 114578927

IUPAC4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(CCO)Sc1cc(=O)[nH]cn1
InChIInChI=1S/C8H12N2O2S/c1-6(2-3-11)13-8-4-7(12)9-5-10-8/h4-6,11H,2-3H2,1H3,(H,9,10,12)
InChIKeyTWXVOAOLGLRZQJ-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.63
Rot. Bonds4

About 4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one

4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114578927) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114578927
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(CCO)Sc1cc(=O)[nH]cn1
InChIInChI=1S/C8H12N2O2S/c1-6(2-3-11)13-8-4-7(12)9-5-10-8/h4-6,11H,2-3H2,1H3,(H,9,10,12)
InChIKeyTWXVOAOLGLRZQJ-UHFFFAOYSA-N
XLogP0.63
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-Pentylsulfanylpyrimidin-4(3h)-one
CID 129768382
2-[4-hydroxy-2-(methylamino)butyl]sulfanyl-1H-pyrimidin-6-one
CID 64900398
2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354805
4-(3-hydroxybutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 107771019
4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771099
3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573944
2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573954
2-methyl-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114574067
3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 114574099
4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one
CID 114578907
4-(3-hydroxy-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114578911
4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
CID 114578917

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one (CID 114578927) is 4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one is CC(CCO)Sc1cc(=O)[nH]cn1.
What is the InChIKey of 4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is TWXVOAOLGLRZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-6(2-3-11)13-8-4-7(12)9-5-10-8/h4-6,11H,2-3H2,1H3,(H,9,10,12).
What are the key properties of 4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one?
4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 200.26 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114578927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).