1-methyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole

C16H16N4O2S2 — CID 39528741

IUPAC1-methyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole
SMILESCc1ccc(S(=O)(=O)c2ccc(CSc3nnnn3C)cc2)cc1
InChIInChI=1S/C16H16N4O2S2/c1-12-3-7-14(8-4-12)24(21,22)15-9-5-13(6-10-15)11-23-16-17-18-19-20(16)2/h3-10H,11H2,1-2H3
InChIKeyKQDVZOIVAYKCBU-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.64
Rot. Bonds5

About 1-methyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole

1-methyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole (PubChem CID 39528741) has the molecular formula C16H16N4O2S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-methyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-methyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole
PubChem CID39528741
Molecular FormulaC16H16N4O2S2
Molecular Weight360.46 g/mol
Exact Mass360.07
IUPAC Name1-methyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole
SMILESCc1ccc(S(=O)(=O)c2ccc(CSc3nnnn3C)cc2)cc1
InChIInChI=1S/C16H16N4O2S2/c1-12-3-7-14(8-4-12)24(21,22)15-9-5-13(6-10-15)11-23-16-17-18-19-20(16)2/h3-10H,11H2,1-2H3
InChIKeyKQDVZOIVAYKCBU-UHFFFAOYSA-N
XLogP2.64
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole?
The IUPAC name of 1-methyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole (CID 39528741) is 1-methyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole.
What is the SMILES notation for 1-methyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole?
The canonical SMILES for 1-methyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole is Cc1ccc(S(=O)(=O)c2ccc(CSc3nnnn3C)cc2)cc1.
What is the InChIKey of 1-methyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole?
The InChIKey is KQDVZOIVAYKCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S2/c1-12-3-7-14(8-4-12)24(21,22)15-9-5-13(6-10-15)11-23-16-17-18-19-20(16)2/h3-10H,11H2,1-2H3.
What are the key properties of 1-methyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole?
1-methyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole has a molecular weight of 360.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole is sourced from PubChem (CID 39528741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).