1-thiophen-2-yl-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone

C16H16N4OS2 — CID 2795784

IUPAC1-thiophen-2-yl-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)c2cccs2)c(C)c1
InChIInChI=1S/C16H16N4OS2/c1-10-7-11(2)15(12(3)8-10)20-16(17-18-19-20)23-9-13(21)14-5-4-6-22-14/h4-8H,9H2,1-3H3
InChIKeyJEHXXULPAFQKFK-UHFFFAOYSA-N
MW344.47 g/mol
LogP3.62
Rot. Bonds5

About 1-thiophen-2-yl-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone

1-thiophen-2-yl-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 2795784) has the molecular formula C16H16N4OS2 and a molecular weight of 344.47 g/mol. Its IUPAC name is 1-thiophen-2-yl-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-thiophen-2-yl-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID2795784
Molecular FormulaC16H16N4OS2
Molecular Weight344.47 g/mol
Exact Mass344.08
IUPAC Name1-thiophen-2-yl-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)c2cccs2)c(C)c1
InChIInChI=1S/C16H16N4OS2/c1-10-7-11(2)15(12(3)8-10)20-16(17-18-19-20)23-9-13(21)14-5-4-6-22-14/h4-8H,9H2,1-3H3
InChIKeyJEHXXULPAFQKFK-UHFFFAOYSA-N
XLogP3.62
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-thiophen-2-yl-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone (CID 2795784) is 1-thiophen-2-yl-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-thiophen-2-yl-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-thiophen-2-yl-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1cc(C)c(-n2nnnc2SCC(=O)c2cccs2)c(C)c1.
What is the InChIKey of 1-thiophen-2-yl-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is JEHXXULPAFQKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-10-7-11(2)15(12(3)8-10)20-16(17-18-19-20)23-9-13(21)14-5-4-6-22-14/h4-8H,9H2,1-3H3.
What are the key properties of 1-thiophen-2-yl-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone?
1-thiophen-2-yl-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 344.47 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 2795784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).