3-(4-chloro-5-iodo-6-propylpyrimidin-2-yl)thiolane 1,1-dioxide

C11H14ClIN2O2S — CID 115336183

IUPAC3-(4-chloro-5-iodo-6-propylpyrimidin-2-yl)thiolane 1,1-dioxide
SMILESCCCc1nc(C2CCS(=O)(=O)C2)nc(Cl)c1I
InChIInChI=1S/C11H14ClIN2O2S/c1-2-3-8-9(13)10(12)15-11(14-8)7-4-5-18(16,17)6-7/h7H,2-6H2,1H3
InChIKeyYHMBIXXFVZEOGU-UHFFFAOYSA-N
MW400.67 g/mol
LogP2.59
Rot. Bonds3

About 3-(4-chloro-5-iodo-6-propylpyrimidin-2-yl)thiolane 1,1-dioxide

3-(4-chloro-5-iodo-6-propylpyrimidin-2-yl)thiolane 1,1-dioxide (PubChem CID 115336183) has the molecular formula C11H14ClIN2O2S and a molecular weight of 400.67 g/mol. Its IUPAC name is 3-(4-chloro-5-iodo-6-propylpyrimidin-2-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(4-chloro-5-iodo-6-propylpyrimidin-2-yl)thiolane 1,1-dioxide
PubChem CID115336183
Molecular FormulaC11H14ClIN2O2S
Molecular Weight400.67 g/mol
Exact Mass399.95
IUPAC Name3-(4-chloro-5-iodo-6-propylpyrimidin-2-yl)thiolane 1,1-dioxide
SMILESCCCc1nc(C2CCS(=O)(=O)C2)nc(Cl)c1I
InChIInChI=1S/C11H14ClIN2O2S/c1-2-3-8-9(13)10(12)15-11(14-8)7-4-5-18(16,17)6-7/h7H,2-6H2,1H3
InChIKeyYHMBIXXFVZEOGU-UHFFFAOYSA-N
XLogP2.59
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.67
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-iodo-6-propylpyrimidin-2-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(4-chloro-5-iodo-6-propylpyrimidin-2-yl)thiolane 1,1-dioxide (CID 115336183) is 3-(4-chloro-5-iodo-6-propylpyrimidin-2-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(4-chloro-5-iodo-6-propylpyrimidin-2-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(4-chloro-5-iodo-6-propylpyrimidin-2-yl)thiolane 1,1-dioxide is CCCc1nc(C2CCS(=O)(=O)C2)nc(Cl)c1I.
What is the InChIKey of 3-(4-chloro-5-iodo-6-propylpyrimidin-2-yl)thiolane 1,1-dioxide?
The InChIKey is YHMBIXXFVZEOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClIN2O2S/c1-2-3-8-9(13)10(12)15-11(14-8)7-4-5-18(16,17)6-7/h7H,2-6H2,1H3.
What are the key properties of 3-(4-chloro-5-iodo-6-propylpyrimidin-2-yl)thiolane 1,1-dioxide?
3-(4-chloro-5-iodo-6-propylpyrimidin-2-yl)thiolane 1,1-dioxide has a molecular weight of 400.67 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-iodo-6-propylpyrimidin-2-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 115336183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).