2-(propylsulfanylmethyl)-1H-pyrimidin-6-one

C8H12N2OS — CID 65130294

IUPAC2-(propylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCCSCc1nccc(=O)[nH]1
InChIInChI=1S/C8H12N2OS/c1-2-5-12-6-7-9-4-3-8(11)10-7/h3-4H,2,5-6H2,1H3,(H,9,10,11)
InChIKeyBJOCCYPKDRJYFA-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.41
Rot. Bonds4

About 2-(propylsulfanylmethyl)-1H-pyrimidin-6-one

2-(propylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 65130294) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 2-(propylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(propylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID65130294
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name2-(propylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCCSCc1nccc(=O)[nH]1
InChIInChI=1S/C8H12N2OS/c1-2-5-12-6-7-9-4-3-8(11)10-7/h3-4H,2,5-6H2,1H3,(H,9,10,11)
InChIKeyBJOCCYPKDRJYFA-UHFFFAOYSA-N
XLogP1.41
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.41
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-(propylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(propylsulfanylmethyl)-1H-pyrimidin-6-one (CID 65130294) is 2-(propylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(propylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(propylsulfanylmethyl)-1H-pyrimidin-6-one is CCCSCc1nccc(=O)[nH]1.
What is the InChIKey of 2-(propylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is BJOCCYPKDRJYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-2-5-12-6-7-9-4-3-8(11)10-7/h3-4H,2,5-6H2,1H3,(H,9,10,11).
What are the key properties of 2-(propylsulfanylmethyl)-1H-pyrimidin-6-one?
2-(propylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 184.26 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 65130294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).