4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one

C8H11ClN2OS — CID 114791053

IUPAC4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H11ClN2OS/c1-3-5(2)13-8-6(9)7(12)10-4-11-8/h4-5H,3H2,1-2H3,(H,10,11,12)
InChIKeyXQBUVGHQECQYBS-UHFFFAOYSA-N
MW218.71 g/mol
LogP2.31
Rot. Bonds3

About 4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one

4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one (PubChem CID 114791053) has the molecular formula C8H11ClN2OS and a molecular weight of 218.71 g/mol. Its IUPAC name is 4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one
PubChem CID114791053
Molecular FormulaC8H11ClN2OS
Molecular Weight218.71 g/mol
Exact Mass218.03
IUPAC Name4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H11ClN2OS/c1-3-5(2)13-8-6(9)7(12)10-4-11-8/h4-5H,3H2,1-2H3,(H,10,11,12)
InChIKeyXQBUVGHQECQYBS-UHFFFAOYSA-N
XLogP2.31
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one (CID 114791053) is 4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one is CCC(C)Sc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one?
The InChIKey is XQBUVGHQECQYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2OS/c1-3-5(2)13-8-6(9)7(12)10-4-11-8/h4-5H,3H2,1-2H3,(H,10,11,12).
What are the key properties of 4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one?
4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one has a molecular weight of 218.71 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 114791053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).