4-(3-hydroxybutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one

C8H11IN2O2S — CID 107771019

IUPAC4-(3-hydroxybutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one
SMILESCC(O)C(C)Sc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H11IN2O2S/c1-4(12)5(2)14-8-6(9)7(13)10-3-11-8/h3-5,12H,1-2H3,(H,10,11,13)
InChIKeyIAYZPVWTMIOWHY-UHFFFAOYSA-N
MW326.16 g/mol
LogP1.24
Rot. Bonds3

About 4-(3-hydroxybutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one

4-(3-hydroxybutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 107771019) has the molecular formula C8H11IN2O2S and a molecular weight of 326.16 g/mol. Its IUPAC name is 4-(3-hydroxybutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-hydroxybutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one
PubChem CID107771019
Molecular FormulaC8H11IN2O2S
Molecular Weight326.16 g/mol
Exact Mass325.96
IUPAC Name4-(3-hydroxybutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one
SMILESCC(O)C(C)Sc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H11IN2O2S/c1-4(12)5(2)14-8-6(9)7(13)10-3-11-8/h3-5,12H,1-2H3,(H,10,11,13)
InChIKeyIAYZPVWTMIOWHY-UHFFFAOYSA-N
XLogP1.24
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771018
4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771099
5-amino-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771145
5-bromo-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771146
4-(2-hydroxyethylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114578901
4-(3-hydroxy-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114578911
4-(4-hydroxybutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114578921
4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114578927
4-(3-hydroxypropylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114578931
4-(2,3-dihydroxypropylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114578949
4-(1-hydroxypropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114578967
4-butan-2-ylsulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114791054

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxybutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-hydroxybutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one (CID 107771019) is 4-(3-hydroxybutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-hydroxybutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-hydroxybutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one is CC(O)C(C)Sc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-(3-hydroxybutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is IAYZPVWTMIOWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O2S/c1-4(12)5(2)14-8-6(9)7(13)10-3-11-8/h3-5,12H,1-2H3,(H,10,11,13).
What are the key properties of 4-(3-hydroxybutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
4-(3-hydroxybutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 326.16 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 107771019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).