2-butan-2-ylsulfanyl-4-hydroxy-1H-pyrimidin-6-one

C8H12N2O2S — CID 2842590

IUPAC2-butan-2-ylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C8H12N2O2S/c1-3-5(2)13-8-9-6(11)4-7(12)10-8/h4-5H,3H2,1-2H3,(H2,9,10,11,12)
InChIKeyWWGZKYNFFKZCFX-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.37
Rot. Bonds3

About 2-butan-2-ylsulfanyl-4-hydroxy-1H-pyrimidin-6-one

2-butan-2-ylsulfanyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 2842590) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID2842590
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name2-butan-2-ylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C8H12N2O2S/c1-3-5(2)13-8-9-6(11)4-7(12)10-8/h4-5H,3H2,1-2H3,(H2,9,10,11,12)
InChIKeyWWGZKYNFFKZCFX-UHFFFAOYSA-N
XLogP1.37
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Hexylthio)pyrimidine-4,6-diol
CID 1912564
6-Amino-2-(ethylthio)-1H-pyrimidin-4-one
CID 135418977
2-Methylthiopyrimidine-4,6-diol
CID 74795
2-(Pentylsulfanyl)pyrimidine-4,6-diol
CID 660705
6-Hydroxy-2-(octylsulfanyl)pyrimidin-4(3H)-one
CID 13413723
4-hydroxy-2-(4-methylpentylsulfanyl)-1H-pyrimidin-6-one
CID 127043349
2-(Heptylthio)-6-hydroxypyrimidine-4(3h)-one
CID 127043533
2-hex-3-ynylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
CID 127045480
2-[(Z)-hex-3-enyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
CID 127045481
6-Amino-2-(heptylsulfanyl)pyrimidin-4-ol
CID 135412290
4(1H)-Pyrimidinone, 2-(butylthio)-
CID 534218
6-Amino-2-(propylsulfanyl)-4-pyrimidinol
CID 135403554

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-hydroxy-1H-pyrimidin-6-one (CID 2842590) is 2-butan-2-ylsulfanyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-hydroxy-1H-pyrimidin-6-one is CCC(C)Sc1nc(O)cc(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is WWGZKYNFFKZCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-3-5(2)13-8-9-6(11)4-7(12)10-8/h4-5H,3H2,1-2H3,(H2,9,10,11,12).
What are the key properties of 2-butan-2-ylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 200.26 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 2842590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).