4-(benzenesulfonylmethyl)-6-methylsulfanyl-2-phenylpyrimidine

C18H16N2O2S2 — CID 1471766

IUPAC4-(benzenesulfonylmethyl)-6-methylsulfanyl-2-phenylpyrimidine
SMILESCSc1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C18H16N2O2S2/c1-23-17-12-15(13-24(21,22)16-10-6-3-7-11-16)19-18(20-17)14-8-4-2-5-9-14/h2-12H,13H2,1H3
InChIKeyQGUOLGKOBHYENS-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.84
Rot. Bonds5

About 4-(benzenesulfonylmethyl)-6-methylsulfanyl-2-phenylpyrimidine

4-(benzenesulfonylmethyl)-6-methylsulfanyl-2-phenylpyrimidine (PubChem CID 1471766) has the molecular formula C18H16N2O2S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-6-methylsulfanyl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-6-methylsulfanyl-2-phenylpyrimidine
PubChem CID1471766
Molecular FormulaC18H16N2O2S2
Molecular Weight356.47 g/mol
Exact Mass356.07
IUPAC Name4-(benzenesulfonylmethyl)-6-methylsulfanyl-2-phenylpyrimidine
SMILESCSc1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C18H16N2O2S2/c1-23-17-12-15(13-24(21,22)16-10-6-3-7-11-16)19-18(20-17)14-8-4-2-5-9-14/h2-12H,13H2,1H3
InChIKeyQGUOLGKOBHYENS-UHFFFAOYSA-N
XLogP3.84
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-6-methylsulfanyl-2-phenylpyrimidine?
The IUPAC name of 4-(benzenesulfonylmethyl)-6-methylsulfanyl-2-phenylpyrimidine (CID 1471766) is 4-(benzenesulfonylmethyl)-6-methylsulfanyl-2-phenylpyrimidine.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-6-methylsulfanyl-2-phenylpyrimidine?
The canonical SMILES for 4-(benzenesulfonylmethyl)-6-methylsulfanyl-2-phenylpyrimidine is CSc1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-6-methylsulfanyl-2-phenylpyrimidine?
The InChIKey is QGUOLGKOBHYENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S2/c1-23-17-12-15(13-24(21,22)16-10-6-3-7-11-16)19-18(20-17)14-8-4-2-5-9-14/h2-12H,13H2,1H3.
What are the key properties of 4-(benzenesulfonylmethyl)-6-methylsulfanyl-2-phenylpyrimidine?
4-(benzenesulfonylmethyl)-6-methylsulfanyl-2-phenylpyrimidine has a molecular weight of 356.47 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-6-methylsulfanyl-2-phenylpyrimidine is sourced from PubChem (CID 1471766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).