4-butylsulfanyl-5-chloro-1H-pyrimidin-6-one

C8H11ClN2OS — CID 114791096

IUPAC4-butylsulfanyl-5-chloro-1H-pyrimidin-6-one
SMILESCCCCSc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H11ClN2OS/c1-2-3-4-13-8-6(9)7(12)10-5-11-8/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyHSIZEZXZOSOKJQ-UHFFFAOYSA-N
MW218.71 g/mol
LogP2.32
Rot. Bonds4

About 4-butylsulfanyl-5-chloro-1H-pyrimidin-6-one

4-butylsulfanyl-5-chloro-1H-pyrimidin-6-one (PubChem CID 114791096) has the molecular formula C8H11ClN2OS and a molecular weight of 218.71 g/mol. Its IUPAC name is 4-butylsulfanyl-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-butylsulfanyl-5-chloro-1H-pyrimidin-6-one
PubChem CID114791096
Molecular FormulaC8H11ClN2OS
Molecular Weight218.71 g/mol
Exact Mass218.03
IUPAC Name4-butylsulfanyl-5-chloro-1H-pyrimidin-6-one
SMILESCCCCSc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H11ClN2OS/c1-2-3-4-13-8-6(9)7(12)10-5-11-8/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyHSIZEZXZOSOKJQ-UHFFFAOYSA-N
XLogP2.32
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Buthylthio-5-chloro-pyrimidin-4(3H)-one
CID 595549
2-Ethylmercapto-4-amino-5-chloro-6-hydroxypyrimidine
CID 135735504
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354872
5-iodo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754002
5-chloro-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754008
5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754027
5-chloro-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754047
5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754064
5-chloro-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771018
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574063
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 114574095
methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574105

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-butylsulfanyl-5-chloro-1H-pyrimidin-6-one (CID 114791096) is 4-butylsulfanyl-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-butylsulfanyl-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-butylsulfanyl-5-chloro-1H-pyrimidin-6-one is CCCCSc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-butylsulfanyl-5-chloro-1H-pyrimidin-6-one?
The InChIKey is HSIZEZXZOSOKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2OS/c1-2-3-4-13-8-6(9)7(12)10-5-11-8/h5H,2-4H2,1H3,(H,10,11,12).
What are the key properties of 4-butylsulfanyl-5-chloro-1H-pyrimidin-6-one?
4-butylsulfanyl-5-chloro-1H-pyrimidin-6-one has a molecular weight of 218.71 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 114791096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).