4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one

C7H10N2O2S — CID 114578937

IUPAC4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1cc(SCCCO)nc[nH]1
InChIInChI=1S/C7H10N2O2S/c10-2-1-3-12-7-4-6(11)8-5-9-7/h4-5,10H,1-3H2,(H,8,9,11)
InChIKeyLBTNYVYKTNWCEX-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.24
Rot. Bonds4

About 4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one

4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114578937) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is 4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114578937
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1cc(SCCCO)nc[nH]1
InChIInChI=1S/C7H10N2O2S/c10-2-1-3-12-7-4-6(11)8-5-9-7/h4-5,10H,1-3H2,(H,8,9,11)
InChIKeyLBTNYVYKTNWCEX-UHFFFAOYSA-N
XLogP0.24
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one (CID 114578937) is 4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one is O=c1cc(SCCCO)nc[nH]1.
What is the InChIKey of 4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is LBTNYVYKTNWCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c10-2-1-3-12-7-4-6(11)8-5-9-7/h4-5,10H,1-3H2,(H,8,9,11).
What are the key properties of 4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one?
4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 186.24 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114578937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).