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

C6H7ClN2O2S — CID 114578906

IUPAC5-chloro-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCCO)c1Cl
InChIInChI=1S/C6H7ClN2O2S/c7-4-5(11)8-3-9-6(4)12-2-1-10/h3,10H,1-2H2,(H,8,9,11)
InChIKeyCXSJCZFRYGWDAV-UHFFFAOYSA-N
MW206.65 g/mol
LogP0.51
Rot. Bonds3

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

5-chloro-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114578906) has the molecular formula C6H7ClN2O2S and a molecular weight of 206.65 g/mol. Its IUPAC name is 5-chloro-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114578906
Molecular FormulaC6H7ClN2O2S
Molecular Weight206.65 g/mol
Exact Mass205.99
IUPAC Name5-chloro-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCCO)c1Cl
InChIInChI=1S/C6H7ClN2O2S/c7-4-5(11)8-3-9-6(4)12-2-1-10/h3,10H,1-2H2,(H,8,9,11)
InChIKeyCXSJCZFRYGWDAV-UHFFFAOYSA-N
XLogP0.51
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.65
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one (CID 114578906) is 5-chloro-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(SCCO)c1Cl.
What is the InChIKey of 5-chloro-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is CXSJCZFRYGWDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O2S/c7-4-5(11)8-3-9-6(4)12-2-1-10/h3,10H,1-2H2,(H,8,9,11).
What are the key properties of 5-chloro-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one?
5-chloro-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 206.65 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114578906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).