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

C12H11BrN4O3S — CID 66360748

IUPAC2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1SCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C12H11BrN4O3S/c13-8-1-2-10-7(3-8)4-9(20-10)6-21-12-14-15-16-17(12)5-11(18)19/h1-3,9H,4-6H2,(H,18,19)
InChIKeyWOYVURQPDMQCDV-UHFFFAOYSA-N
MW371.22 g/mol
LogP1.62
Rot. Bonds5

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

2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]tetrazol-1-yl]acetic acid (PubChem CID 66360748) has the molecular formula C12H11BrN4O3S and a molecular weight of 371.22 g/mol. Its IUPAC name is 2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]tetrazol-1-yl]acetic acid
PubChem CID66360748
Molecular FormulaC12H11BrN4O3S
Molecular Weight371.22 g/mol
Exact Mass369.97
IUPAC Name2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1SCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C12H11BrN4O3S/c13-8-1-2-10-7(3-8)4-9(20-10)6-21-12-14-15-16-17(12)5-11(18)19/h1-3,9H,4-6H2,(H,18,19)
InChIKeyWOYVURQPDMQCDV-UHFFFAOYSA-N
XLogP1.62
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]tetrazol-1-yl]acetic acid (CID 66360748) is 2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]tetrazol-1-yl]acetic acid is O=C(O)Cn1nnnc1SCC1Cc2cc(Br)ccc2O1.
What is the InChIKey of 2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]tetrazol-1-yl]acetic acid?
The InChIKey is WOYVURQPDMQCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O3S/c13-8-1-2-10-7(3-8)4-9(20-10)6-21-12-14-15-16-17(12)5-11(18)19/h1-3,9H,4-6H2,(H,18,19).
What are the key properties of 2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]tetrazol-1-yl]acetic acid?
2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]tetrazol-1-yl]acetic acid has a molecular weight of 371.22 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 66360748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).