2-hex-3-ynylsulfanyl-4-hydroxy-1H-pyrimidin-6-one

C10H12N2O2S — CID 127045480

IUPAC2-hex-3-ynylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCC#CCCSc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C10H12N2O2S/c1-2-3-4-5-6-15-10-11-8(13)7-9(14)12-10/h7H,2,5-6H2,1H3,(H2,11,12,13,14)
InChIKeyYIIKVKADICYSBD-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.37
Rot. Bonds3

About 2-hex-3-ynylsulfanyl-4-hydroxy-1H-pyrimidin-6-one

2-hex-3-ynylsulfanyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 127045480) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-hex-3-ynylsulfanyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-hex-3-ynylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID127045480
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name2-hex-3-ynylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCC#CCCSc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C10H12N2O2S/c1-2-3-4-5-6-15-10-11-8(13)7-9(14)12-10/h7H,2,5-6H2,1H3,(H2,11,12,13,14)
InChIKeyYIIKVKADICYSBD-UHFFFAOYSA-N
XLogP1.37
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hex-3-ynylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-hex-3-ynylsulfanyl-4-hydroxy-1H-pyrimidin-6-one (CID 127045480) is 2-hex-3-ynylsulfanyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-hex-3-ynylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-hex-3-ynylsulfanyl-4-hydroxy-1H-pyrimidin-6-one is CCC#CCCSc1nc(O)cc(=O)[nH]1.
What is the InChIKey of 2-hex-3-ynylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is YIIKVKADICYSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-2-3-4-5-6-15-10-11-8(13)7-9(14)12-10/h7H,2,5-6H2,1H3,(H2,11,12,13,14).
What are the key properties of 2-hex-3-ynylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
2-hex-3-ynylsulfanyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 224.28 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-3-ynylsulfanyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 127045480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).