4-chloro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine

C11H9ClN2O2S2 — CID 55175211

IUPAC4-chloro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine
SMILESCS(=O)(=O)c1ccc(Sc2cc(Cl)ncn2)cc1
InChIInChI=1S/C11H9ClN2O2S2/c1-18(15,16)9-4-2-8(3-5-9)17-11-6-10(12)13-7-14-11/h2-7H,1H3
InChIKeyLRFBHHCUQZSZAL-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.68
Rot. Bonds3

About 4-chloro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine

4-chloro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine (PubChem CID 55175211) has the molecular formula C11H9ClN2O2S2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-chloro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine
PubChem CID55175211
Molecular FormulaC11H9ClN2O2S2
Molecular Weight300.79 g/mol
Exact Mass299.98
IUPAC Name4-chloro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine
SMILESCS(=O)(=O)c1ccc(Sc2cc(Cl)ncn2)cc1
InChIInChI=1S/C11H9ClN2O2S2/c1-18(15,16)9-4-2-8(3-5-9)17-11-6-10(12)13-7-14-11/h2-7H,1H3
InChIKeyLRFBHHCUQZSZAL-UHFFFAOYSA-N
XLogP2.68
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine?
The IUPAC name of 4-chloro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine (CID 55175211) is 4-chloro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine.
What is the SMILES notation for 4-chloro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine?
The canonical SMILES for 4-chloro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine is CS(=O)(=O)c1ccc(Sc2cc(Cl)ncn2)cc1.
What is the InChIKey of 4-chloro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine?
The InChIKey is LRFBHHCUQZSZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S2/c1-18(15,16)9-4-2-8(3-5-9)17-11-6-10(12)13-7-14-11/h2-7H,1H3.
What are the key properties of 4-chloro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine?
4-chloro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine has a molecular weight of 300.79 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine is sourced from PubChem (CID 55175211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).