3-(thietan-3-yl)pyrimidin-4-one

C7H8N2OS — CID 10419565

IUPAC3-(thietan-3-yl)pyrimidin-4-one
SMILESO=c1ccncn1C1CSC1
InChIInChI=1S/C7H8N2OS/c10-7-1-2-8-5-9(7)6-3-11-4-6/h1-2,5-6H,3-4H2
InChIKeyGKTDJKALIDGVGB-UHFFFAOYSA-N
MW168.22 g/mol
LogP0.53
Rot. Bonds1

About 3-(thietan-3-yl)pyrimidin-4-one

3-(thietan-3-yl)pyrimidin-4-one (PubChem CID 10419565) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is 3-(thietan-3-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(thietan-3-yl)pyrimidin-4-one
PubChem CID10419565
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name3-(thietan-3-yl)pyrimidin-4-one
SMILESO=c1ccncn1C1CSC1
InChIInChI=1S/C7H8N2OS/c10-7-1-2-8-5-9(7)6-3-11-4-6/h1-2,5-6H,3-4H2
InChIKeyGKTDJKALIDGVGB-UHFFFAOYSA-N
XLogP0.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Ethyl-2-(ethylsulfanyl)pyrimidin-4(3H)-one
CID 12808415
3-[2-(Trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 116622743
3-[(1R)-1-methylsulfanylethyl]pyrimidin-4-one
CID 134448162
N,N-diethyl-2-(4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylacetamide
CID 60266015
3-(3-Sulfanylpropyl)pyrimidin-4-one
CID 80030773
3-(2-Sulfanylethyl)pyrimidin-4-one
CID 80031995
6-Methyl-3-(thietan-3-yl)pyrimidin-4-one
CID 83876136
3-(2-Ethylsulfanylethyl)pyrimidin-4-one
CID 115696864
3-(3-Methylsulfanylpropyl)pyrimidin-4-one
CID 115696894
3-(3-Ethylsulfanylpropyl)pyrimidin-4-one
CID 115696908
3-(2-Methylsulfanylethyl)pyrimidin-4-one
CID 115897557
3-(Ethylsulfanylmethyl)pyrimidin-4-one
CID 130719121

Frequently Asked Questions

What is the IUPAC name of 3-(thietan-3-yl)pyrimidin-4-one?
The IUPAC name of 3-(thietan-3-yl)pyrimidin-4-one (CID 10419565) is 3-(thietan-3-yl)pyrimidin-4-one.
What is the SMILES notation for 3-(thietan-3-yl)pyrimidin-4-one?
The canonical SMILES for 3-(thietan-3-yl)pyrimidin-4-one is O=c1ccncn1C1CSC1.
What is the InChIKey of 3-(thietan-3-yl)pyrimidin-4-one?
The InChIKey is GKTDJKALIDGVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c10-7-1-2-8-5-9(7)6-3-11-4-6/h1-2,5-6H,3-4H2.
What are the key properties of 3-(thietan-3-yl)pyrimidin-4-one?
3-(thietan-3-yl)pyrimidin-4-one has a molecular weight of 168.22 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thietan-3-yl)pyrimidin-4-one is sourced from PubChem (CID 10419565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).