2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyrimidine

C13H14N2O2S2 — CID 2811798

IUPAC2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyrimidine
SMILESCc1ccc(S(=O)(=O)CCSc2ncccn2)cc1
InChIInChI=1S/C13H14N2O2S2/c1-11-3-5-12(6-4-11)19(16,17)10-9-18-13-14-7-2-8-15-13/h2-8H,9-10H2,1H3
InChIKeyCOJINOYLKOQPFP-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.35
Rot. Bonds5

About 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyrimidine

2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyrimidine (PubChem CID 2811798) has the molecular formula C13H14N2O2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyrimidine
PubChem CID2811798
Molecular FormulaC13H14N2O2S2
Molecular Weight294.40 g/mol
Exact Mass294.05
IUPAC Name2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyrimidine
SMILESCc1ccc(S(=O)(=O)CCSc2ncccn2)cc1
InChIInChI=1S/C13H14N2O2S2/c1-11-3-5-12(6-4-11)19(16,17)10-9-18-13-14-7-2-8-15-13/h2-8H,9-10H2,1H3
InChIKeyCOJINOYLKOQPFP-UHFFFAOYSA-N
XLogP2.35
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyrimidine?
The IUPAC name of 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyrimidine (CID 2811798) is 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyrimidine?
The canonical SMILES for 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyrimidine is Cc1ccc(S(=O)(=O)CCSc2ncccn2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyrimidine?
The InChIKey is COJINOYLKOQPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S2/c1-11-3-5-12(6-4-11)19(16,17)10-9-18-13-14-7-2-8-15-13/h2-8H,9-10H2,1H3.
What are the key properties of 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyrimidine?
2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyrimidine has a molecular weight of 294.40 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyrimidine is sourced from PubChem (CID 2811798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).