6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one

C8H9ClN2O3S — CID 114582027

IUPAC6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1C1CCS(=O)(=O)C1
InChIInChI=1S/C8H9ClN2O3S/c9-7-3-8(12)11(5-10-7)6-1-2-15(13,14)4-6/h3,5-6H,1-2,4H2
InChIKeyVRYNKNVQTVTEIE-UHFFFAOYSA-N
MW248.69 g/mol
LogP0.26
Rot. Bonds1

About 6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one

6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one (PubChem CID 114582027) has the molecular formula C8H9ClN2O3S and a molecular weight of 248.69 g/mol. Its IUPAC name is 6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
PubChem CID114582027
Molecular FormulaC8H9ClN2O3S
Molecular Weight248.69 g/mol
Exact Mass248.00
IUPAC Name6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1C1CCS(=O)(=O)C1
InChIInChI=1S/C8H9ClN2O3S/c9-7-3-8(12)11(5-10-7)6-1-2-15(13,14)4-6/h3,5-6H,1-2,4H2
InChIKeyVRYNKNVQTVTEIE-UHFFFAOYSA-N
XLogP0.26
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-3-(1,1-dioxothiolan-3-yl)-5-iodopyrimidin-4-one
CID 114583749
6-chloro-3-(oxolan-3-yl)pyrimidin-4-one
CID 114582070
5-chloro-3-(1,1-dioxothiolan-3-yl)quinazolin-4-one
CID 45232029
4-chloro-1-(1,1-dioxothiolan-3-yl)pyrrole-2-carboxylic acid
CID 114603950
(3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
CID 97049415
2-[3-(1,1-dioxothiolan-3-yl)-5-methylimidazol-4-yl]acetic acid
CID 82483416
3-[4-(chloromethyl)imidazol-1-yl]thiolane 1,1-dioxide
CID 106720693
1-(1,1-dioxothian-3-yl)benzimidazole-5-carboxylic acid
CID 63924349
6-chloro-3-(cyclopropylmethyl)pyrimidin-4-one
CID 114582159
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847
3-(5-piperidin-4-ylimidazol-1-yl)thiolane 1,1-dioxide
CID 114702845
3-[5-chloro-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 66021959

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one (CID 114582027) is 6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one is O=c1cc(Cl)ncn1C1CCS(=O)(=O)C1.
What is the InChIKey of 6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one?
The InChIKey is VRYNKNVQTVTEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3S/c9-7-3-8(12)11(5-10-7)6-1-2-15(13,14)4-6/h3,5-6H,1-2,4H2.
What are the key properties of 6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one?
6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one has a molecular weight of 248.69 g/mol, XLogP of 0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one is sourced from PubChem (CID 114582027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).