2-(tert-butylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one

C9H14N2O2S — CID 65133242

IUPAC2-(tert-butylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESCC(C)(C)SCc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C9H14N2O2S/c1-9(2,3)14-5-6-10-7(12)4-8(13)11-6/h4H,5H2,1-3H3,(H2,10,11,12,13)
InChIKeyWMPKKYNHPXVTJJ-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.51
Rot. Bonds2

About 2-(tert-butylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one

2-(tert-butylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 65133242) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one
PubChem CID65133242
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name2-(tert-butylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESCC(C)(C)SCc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C9H14N2O2S/c1-9(2,3)14-5-6-10-7(12)4-8(13)11-6/h4H,5H2,1-3H3,(H2,10,11,12,13)
InChIKeyWMPKKYNHPXVTJJ-UHFFFAOYSA-N
XLogP1.51
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one (CID 65133242) is 2-(tert-butylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one is CC(C)(C)SCc1nc(O)cc(=O)[nH]1.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is WMPKKYNHPXVTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-9(2,3)14-5-6-10-7(12)4-8(13)11-6/h4H,5H2,1-3H3,(H2,10,11,12,13).
What are the key properties of 2-(tert-butylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one?
2-(tert-butylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 214.29 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 65133242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).