5-chloro-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one

C9H11ClN2O2S — CID 106495329

IUPAC5-chloro-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCC2CCCO2)c1Cl
InChIInChI=1S/C9H11ClN2O2S/c10-7-8(13)11-5-12-9(7)15-4-6-2-1-3-14-6/h5-6H,1-4H2,(H,11,12,13)
InChIKeyPHXWCOGJYLGGQQ-UHFFFAOYSA-N
MW246.72 g/mol
LogP1.69
Rot. Bonds3

About 5-chloro-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one

5-chloro-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 106495329) has the molecular formula C9H11ClN2O2S and a molecular weight of 246.72 g/mol. Its IUPAC name is 5-chloro-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID106495329
Molecular FormulaC9H11ClN2O2S
Molecular Weight246.72 g/mol
Exact Mass246.02
IUPAC Name5-chloro-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCC2CCCO2)c1Cl
InChIInChI=1S/C9H11ClN2O2S/c10-7-8(13)11-5-12-9(7)15-4-6-2-1-3-14-6/h5-6H,1-4H2,(H,11,12,13)
InChIKeyPHXWCOGJYLGGQQ-UHFFFAOYSA-N
XLogP1.69
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one (CID 106495329) is 5-chloro-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(SCC2CCCO2)c1Cl.
What is the InChIKey of 5-chloro-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is PHXWCOGJYLGGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2S/c10-7-8(13)11-5-12-9(7)15-4-6-2-1-3-14-6/h5-6H,1-4H2,(H,11,12,13).
What are the key properties of 5-chloro-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one?
5-chloro-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 246.72 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 106495329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).