5-chloro-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one

C7H9ClN2O2S — CID 114578972

IUPAC5-chloro-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(CO)Sc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H9ClN2O2S/c1-4(2-11)13-7-5(8)6(12)9-3-10-7/h3-4,11H,2H2,1H3,(H,9,10,12)
InChIKeyWRFWARAGDWYORU-UHFFFAOYSA-N
MW220.68 g/mol
LogP0.90
Rot. Bonds3

About 5-chloro-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one

5-chloro-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114578972) has the molecular formula C7H9ClN2O2S and a molecular weight of 220.68 g/mol. Its IUPAC name is 5-chloro-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114578972
Molecular FormulaC7H9ClN2O2S
Molecular Weight220.68 g/mol
Exact Mass220.01
IUPAC Name5-chloro-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(CO)Sc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H9ClN2O2S/c1-4(2-11)13-7-5(8)6(12)9-3-10-7/h3-4,11H,2H2,1H3,(H,9,10,12)
InChIKeyWRFWARAGDWYORU-UHFFFAOYSA-N
XLogP0.90
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one (CID 114578972) is 5-chloro-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one is CC(CO)Sc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is WRFWARAGDWYORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2S/c1-4(2-11)13-7-5(8)6(12)9-3-10-7/h3-4,11H,2H2,1H3,(H,9,10,12).
What are the key properties of 5-chloro-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one?
5-chloro-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 220.68 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114578972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).