5-chloro-4-(oxetan-3-ylsulfanyl)-1H-pyrimidin-6-one

C7H7ClN2O2S — CID 114791303

IUPAC5-chloro-4-(oxetan-3-ylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SC2COC2)c1Cl
InChIInChI=1S/C7H7ClN2O2S/c8-5-6(11)9-3-10-7(5)13-4-1-12-2-4/h3-4H,1-2H2,(H,9,10,11)
InChIKeyQGZXMJQTTAKWGW-UHFFFAOYSA-N
MW218.66 g/mol
LogP0.91
Rot. Bonds2

About 5-chloro-4-(oxetan-3-ylsulfanyl)-1H-pyrimidin-6-one

5-chloro-4-(oxetan-3-ylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114791303) has the molecular formula C7H7ClN2O2S and a molecular weight of 218.66 g/mol. Its IUPAC name is 5-chloro-4-(oxetan-3-ylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(oxetan-3-ylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114791303
Molecular FormulaC7H7ClN2O2S
Molecular Weight218.66 g/mol
Exact Mass217.99
IUPAC Name5-chloro-4-(oxetan-3-ylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SC2COC2)c1Cl
InChIInChI=1S/C7H7ClN2O2S/c8-5-6(11)9-3-10-7(5)13-4-1-12-2-4/h3-4H,1-2H2,(H,9,10,11)
InChIKeyQGZXMJQTTAKWGW-UHFFFAOYSA-N
XLogP0.91
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one
CID 114790969
5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754027
3-chloro-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid
CID 107063804
4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one
CID 114791053
3-chloro-2-(oxetan-3-ylsulfanyl)pyridine
CID 130677959
5-chloro-4-pyridin-2-ylsulfanyl-1H-pyrimidin-6-one
CID 114791008
5-chloro-4-(2-methoxyethylsulfanyl)-1H-pyrimidin-6-one
CID 114791087
5-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
CID 114791282
5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one
CID 114791347
4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one
CID 114791065
2-[1-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 114574072
5-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1H-pyrimidin-6-one
CID 114791011

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(oxetan-3-ylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(oxetan-3-ylsulfanyl)-1H-pyrimidin-6-one (CID 114791303) is 5-chloro-4-(oxetan-3-ylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(oxetan-3-ylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(oxetan-3-ylsulfanyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(SC2COC2)c1Cl.
What is the InChIKey of 5-chloro-4-(oxetan-3-ylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is QGZXMJQTTAKWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2S/c8-5-6(11)9-3-10-7(5)13-4-1-12-2-4/h3-4H,1-2H2,(H,9,10,11).
What are the key properties of 5-chloro-4-(oxetan-3-ylsulfanyl)-1H-pyrimidin-6-one?
5-chloro-4-(oxetan-3-ylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 218.66 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(oxetan-3-ylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114791303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).