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

C8H11ClN2OS — CID 595549

IUPAC2-butylsulfanyl-5-chloro-1H-pyrimidin-6-one
SMILESCCCCSc1ncc(Cl)c(=O)[nH]1
InChIInChI=1S/C8H11ClN2OS/c1-2-3-4-13-8-10-5-6(9)7(12)11-8/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyMRYNICYKFKTCOP-UHFFFAOYSA-N
MW218.71 g/mol
LogP2.32
Rot. Bonds4

About 2-butylsulfanyl-5-chloro-1H-pyrimidin-6-one

2-butylsulfanyl-5-chloro-1H-pyrimidin-6-one (PubChem CID 595549) has the molecular formula C8H11ClN2OS and a molecular weight of 218.71 g/mol. Its IUPAC name is 2-butylsulfanyl-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butylsulfanyl-5-chloro-1H-pyrimidin-6-one
PubChem CID595549
Molecular FormulaC8H11ClN2OS
Molecular Weight218.71 g/mol
Exact Mass218.03
IUPAC Name2-butylsulfanyl-5-chloro-1H-pyrimidin-6-one
SMILESCCCCSc1ncc(Cl)c(=O)[nH]1
InChIInChI=1S/C8H11ClN2OS/c1-2-3-4-13-8-10-5-6(9)7(12)11-8/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyMRYNICYKFKTCOP-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

4(1H)-Pyrimidinone, 2-(butylthio)-
CID 534218
AC1NR783
CID 5235666
2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 51041715
2,5-bis(methylsulfanyl)-1H-pyrimidin-6-one
CID 243822
4(1H)-Pyrimidinone, 5-chloro-2-(ethylthio)-
CID 605402
2-Propylthio-5-chloro-pyrimidin-4(3H)-one
CID 595544
2-Ethylmercapto-4-amino-5-chloro-6-hydroxypyrimidine
CID 135735504
4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one
CID 114791053
4-butylsulfanyl-5-chloro-1H-pyrimidin-6-one
CID 114791096

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 2-butylsulfanyl-5-chloro-1H-pyrimidin-6-one (CID 595549) is 2-butylsulfanyl-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butylsulfanyl-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 2-butylsulfanyl-5-chloro-1H-pyrimidin-6-one is CCCCSc1ncc(Cl)c(=O)[nH]1.
What is the InChIKey of 2-butylsulfanyl-5-chloro-1H-pyrimidin-6-one?
The InChIKey is MRYNICYKFKTCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2OS/c1-2-3-4-13-8-10-5-6(9)7(12)11-8/h5H,2-4H2,1H3,(H,10,11,12).
What are the key properties of 2-butylsulfanyl-5-chloro-1H-pyrimidin-6-one?
2-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 2-butylsulfanyl-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 595549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).