methyl 2-[5-(4-methylsulfinylphenyl)tetrazol-1-yl]acetate

C11H12N4O3S — CID 15007338

IUPACmethyl 2-[5-(4-methylsulfinylphenyl)tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1-c1ccc(S(C)=O)cc1
InChIInChI=1S/C11H12N4O3S/c1-18-10(16)7-15-11(12-13-14-15)8-3-5-9(6-4-8)19(2)17/h3-6H,7H2,1-2H3
InChIKeyBFUUGBUYOPBOSL-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.25
Rot. Bonds4

About methyl 2-[5-(4-methylsulfinylphenyl)tetrazol-1-yl]acetate

methyl 2-[5-(4-methylsulfinylphenyl)tetrazol-1-yl]acetate (PubChem CID 15007338) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is methyl 2-[5-(4-methylsulfinylphenyl)tetrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-methylsulfinylphenyl)tetrazol-1-yl]acetate
PubChem CID15007338
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Namemethyl 2-[5-(4-methylsulfinylphenyl)tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1-c1ccc(S(C)=O)cc1
InChIInChI=1S/C11H12N4O3S/c1-18-10(16)7-15-11(12-13-14-15)8-3-5-9(6-4-8)19(2)17/h3-6H,7H2,1-2H3
InChIKeyBFUUGBUYOPBOSL-UHFFFAOYSA-N
XLogP0.25
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-methylsulfinylphenyl)tetrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-(4-methylsulfinylphenyl)tetrazol-1-yl]acetate (CID 15007338) is methyl 2-[5-(4-methylsulfinylphenyl)tetrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-(4-methylsulfinylphenyl)tetrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-(4-methylsulfinylphenyl)tetrazol-1-yl]acetate is COC(=O)Cn1nnnc1-c1ccc(S(C)=O)cc1.
What is the InChIKey of methyl 2-[5-(4-methylsulfinylphenyl)tetrazol-1-yl]acetate?
The InChIKey is BFUUGBUYOPBOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-18-10(16)7-15-11(12-13-14-15)8-3-5-9(6-4-8)19(2)17/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-[5-(4-methylsulfinylphenyl)tetrazol-1-yl]acetate?
methyl 2-[5-(4-methylsulfinylphenyl)tetrazol-1-yl]acetate has a molecular weight of 280.31 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-methylsulfinylphenyl)tetrazol-1-yl]acetate is sourced from PubChem (CID 15007338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).