2-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]acetic acid

C12H12N4O3S — CID 66348185

IUPAC2-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1SCC1Cc2ccccc2O1
InChIInChI=1S/C12H12N4O3S/c17-11(18)6-16-12(13-14-15-16)20-7-9-5-8-3-1-2-4-10(8)19-9/h1-4,9H,5-7H2,(H,17,18)
InChIKeyUFOAZKSHFMJDIZ-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.85
Rot. Bonds5

About 2-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]acetic acid

2-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]acetic acid (PubChem CID 66348185) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]acetic acid
PubChem CID66348185
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name2-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1SCC1Cc2ccccc2O1
InChIInChI=1S/C12H12N4O3S/c17-11(18)6-16-12(13-14-15-16)20-7-9-5-8-3-1-2-4-10(8)19-9/h1-4,9H,5-7H2,(H,17,18)
InChIKeyUFOAZKSHFMJDIZ-UHFFFAOYSA-N
XLogP0.85
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]tetrazol-1-yl]acetic acid
CID 66360748
2-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]ethanol
CID 66365603
4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 166219590
2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
CID 5302586
5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine
CID 66364362
3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoic acid
CID 66348378
[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 66364557
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]acetamide
CID 42155428
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetamide
CID 42241219
2-(methylsulfanylmethyl)-2,3-dihydro-1-benzofuran
CID 12872573
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidine-3-carboxylic acid
CID 66364000
1-[4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]ethanol
CID 66365412

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]acetic acid (CID 66348185) is 2-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]acetic acid is O=C(O)Cn1nnnc1SCC1Cc2ccccc2O1.
What is the InChIKey of 2-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]acetic acid?
The InChIKey is UFOAZKSHFMJDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c17-11(18)6-16-12(13-14-15-16)20-7-9-5-8-3-1-2-4-10(8)19-9/h1-4,9H,5-7H2,(H,17,18).
What are the key properties of 2-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]acetic acid?
2-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]acetic acid has a molecular weight of 292.32 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]acetic acid is sourced from PubChem (CID 66348185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).