3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)thiolane 1,1-dioxide

C9H10ClFN2O2S — CID 115336174

IUPAC3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)thiolane 1,1-dioxide
SMILESCc1nc(C2CCS(=O)(=O)C2)nc(Cl)c1F
InChIInChI=1S/C9H10ClFN2O2S/c1-5-7(11)8(10)13-9(12-5)6-2-3-16(14,15)4-6/h6H,2-4H2,1H3
InChIKeyQLWKKBJRNUPEMN-UHFFFAOYSA-N
MW264.71 g/mol
LogP1.48
Rot. Bonds1

About 3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)thiolane 1,1-dioxide

3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)thiolane 1,1-dioxide (PubChem CID 115336174) has the molecular formula C9H10ClFN2O2S and a molecular weight of 264.71 g/mol. Its IUPAC name is 3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)thiolane 1,1-dioxide
PubChem CID115336174
Molecular FormulaC9H10ClFN2O2S
Molecular Weight264.71 g/mol
Exact Mass264.01
IUPAC Name3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)thiolane 1,1-dioxide
SMILESCc1nc(C2CCS(=O)(=O)C2)nc(Cl)c1F
InChIInChI=1S/C9H10ClFN2O2S/c1-5-7(11)8(10)13-9(12-5)6-2-3-16(14,15)4-6/h6H,2-4H2,1H3
InChIKeyQLWKKBJRNUPEMN-UHFFFAOYSA-N
XLogP1.48
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)thiolane 1,1-dioxide (CID 115336174) is 3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)thiolane 1,1-dioxide is Cc1nc(C2CCS(=O)(=O)C2)nc(Cl)c1F.
What is the InChIKey of 3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)thiolane 1,1-dioxide?
The InChIKey is QLWKKBJRNUPEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN2O2S/c1-5-7(11)8(10)13-9(12-5)6-2-3-16(14,15)4-6/h6H,2-4H2,1H3.
What are the key properties of 3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)thiolane 1,1-dioxide?
3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)thiolane 1,1-dioxide has a molecular weight of 264.71 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 115336174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).