2-hexylsulfanyl-4-methyl-1H-pyrimidin-6-one

C11H18N2OS — CID 135412234

IUPAC2-hexylsulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCCCCCSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C11H18N2OS/c1-3-4-5-6-7-15-11-12-9(2)8-10(14)13-11/h8H,3-7H2,1-2H3,(H,12,13,14)
InChIKeyBVHSWWDTJRBRKS-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.75
Rot. Bonds6

About 2-hexylsulfanyl-4-methyl-1H-pyrimidin-6-one

2-hexylsulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135412234) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-hexylsulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-hexylsulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135412234
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2-hexylsulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCCCCCSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C11H18N2OS/c1-3-4-5-6-7-15-11-12-9(2)8-10(14)13-11/h8H,3-7H2,1-2H3,(H,12,13,14)
InChIKeyBVHSWWDTJRBRKS-UHFFFAOYSA-N
XLogP2.75
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of 2-hexylsulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-hexylsulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135412234) is 2-hexylsulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-hexylsulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-hexylsulfanyl-4-methyl-1H-pyrimidin-6-one is CCCCCCSc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 2-hexylsulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is BVHSWWDTJRBRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-3-4-5-6-7-15-11-12-9(2)8-10(14)13-11/h8H,3-7H2,1-2H3,(H,12,13,14).
What are the key properties of 2-hexylsulfanyl-4-methyl-1H-pyrimidin-6-one?
2-hexylsulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 226.34 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135412234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).