benzhydryl 2-(2H-tetrazol-5-ylsulfanyl)acetate

C16H14N4O2S — CID 88677143

IUPACbenzhydryl 2-(2H-tetrazol-5-ylsulfanyl)acetate
SMILESO=C(CSc1nn[nH]n1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14N4O2S/c21-14(11-23-16-17-19-20-18-16)22-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,17,18,19,20)
InChIKeyRJEPDGGAWHODCL-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.62
Rot. Bonds6

About benzhydryl 2-(2H-tetrazol-5-ylsulfanyl)acetate

benzhydryl 2-(2H-tetrazol-5-ylsulfanyl)acetate (PubChem CID 88677143) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is benzhydryl 2-(2H-tetrazol-5-ylsulfanyl)acetate.

Molecular Properties

Compound Namebenzhydryl 2-(2H-tetrazol-5-ylsulfanyl)acetate
PubChem CID88677143
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Namebenzhydryl 2-(2H-tetrazol-5-ylsulfanyl)acetate
SMILESO=C(CSc1nn[nH]n1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14N4O2S/c21-14(11-23-16-17-19-20-18-16)22-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,17,18,19,20)
InChIKeyRJEPDGGAWHODCL-UHFFFAOYSA-N
XLogP2.62
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-(2H-tetrazol-5-ylsulfanyl)acetate?
The IUPAC name of benzhydryl 2-(2H-tetrazol-5-ylsulfanyl)acetate (CID 88677143) is benzhydryl 2-(2H-tetrazol-5-ylsulfanyl)acetate.
What is the SMILES notation for benzhydryl 2-(2H-tetrazol-5-ylsulfanyl)acetate?
The canonical SMILES for benzhydryl 2-(2H-tetrazol-5-ylsulfanyl)acetate is O=C(CSc1nn[nH]n1)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl 2-(2H-tetrazol-5-ylsulfanyl)acetate?
The InChIKey is RJEPDGGAWHODCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c21-14(11-23-16-17-19-20-18-16)22-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,17,18,19,20).
What are the key properties of benzhydryl 2-(2H-tetrazol-5-ylsulfanyl)acetate?
benzhydryl 2-(2H-tetrazol-5-ylsulfanyl)acetate has a molecular weight of 326.38 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-(2H-tetrazol-5-ylsulfanyl)acetate is sourced from PubChem (CID 88677143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).