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

C12H18N2OS2 — CID 169034596

IUPAC2-(6-ethenylsulfanylhexylsulfanyl)-1H-pyrimidin-6-one
SMILESC=CSCCCCCCSc1nccc(=O)[nH]1
InChIInChI=1S/C12H18N2OS2/c1-2-16-9-5-3-4-6-10-17-12-13-8-7-11(15)14-12/h2,7-8H,1,3-6,9-10H2,(H,13,14,15)
InChIKeyKUMRJJUTYGUAFK-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.30
Rot. Bonds9

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

2-(6-ethenylsulfanylhexylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 169034596) has the molecular formula C12H18N2OS2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 2-(6-ethenylsulfanylhexylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(6-ethenylsulfanylhexylsulfanyl)-1H-pyrimidin-6-one
PubChem CID169034596
Molecular FormulaC12H18N2OS2
Molecular Weight270.42 g/mol
Exact Mass270.09
IUPAC Name2-(6-ethenylsulfanylhexylsulfanyl)-1H-pyrimidin-6-one
SMILESC=CSCCCCCCSc1nccc(=O)[nH]1
InChIInChI=1S/C12H18N2OS2/c1-2-16-9-5-3-4-6-10-17-12-13-8-7-11(15)14-12/h2,7-8H,1,3-6,9-10H2,(H,13,14,15)
InChIKeyKUMRJJUTYGUAFK-UHFFFAOYSA-N
XLogP3.30
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(allylsulfanyl)-4(3H)-pyrimidinone
CID 295848
6-Amino-2-(heptylsulfanyl)pyrimidin-4-ol
CID 135412290
4(1H)-Pyrimidinone, 2-(butylthio)-
CID 534218
2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 51041715
2-hexylsulfanyl-1H-pyrimidin-6-one
CID 15549641
4-Pyrimidinol, 2-(ethylthio)-
CID 249308
2-(cyclohexylmethylsulfanyl)-1H-pyrimidin-6-one
CID 51041716
4-amino-2-hexylsulfanyl-1H-pyrimidin-6-one
CID 135480550
6-Amino-2-pentylthio-3-hydropyrimidin-4-one
CID 135463589
4(1H)-Pyrimidinone, 2-(propylthio)-
CID 534217
2-[2-oxo-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]sulfanyl-1H-pyrimidin-6-one
CID 2367161
2-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one
CID 21478880

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethenylsulfanylhexylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(6-ethenylsulfanylhexylsulfanyl)-1H-pyrimidin-6-one (CID 169034596) is 2-(6-ethenylsulfanylhexylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(6-ethenylsulfanylhexylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(6-ethenylsulfanylhexylsulfanyl)-1H-pyrimidin-6-one is C=CSCCCCCCSc1nccc(=O)[nH]1.
What is the InChIKey of 2-(6-ethenylsulfanylhexylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is KUMRJJUTYGUAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS2/c1-2-16-9-5-3-4-6-10-17-12-13-8-7-11(15)14-12/h2,7-8H,1,3-6,9-10H2,(H,13,14,15).
What are the key properties of 2-(6-ethenylsulfanylhexylsulfanyl)-1H-pyrimidin-6-one?
2-(6-ethenylsulfanylhexylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 270.42 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethenylsulfanylhexylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 169034596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).