2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid

C11H12N4O2S — CID 115460822

IUPAC2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid
SMILESCn1nnnc1SCc1ccccc1CC(=O)O
InChIInChI=1S/C11H12N4O2S/c1-15-11(12-13-14-15)18-7-9-5-3-2-4-8(9)6-10(16)17/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyJQSDMSOOXIZIOE-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.13
Rot. Bonds5

About 2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid

2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid (PubChem CID 115460822) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid
PubChem CID115460822
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid
SMILESCn1nnnc1SCc1ccccc1CC(=O)O
InChIInChI=1S/C11H12N4O2S/c1-15-11(12-13-14-15)18-7-9-5-3-2-4-8(9)6-10(16)17/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyJQSDMSOOXIZIOE-UHFFFAOYSA-N
XLogP1.13
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid (CID 115460822) is 2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid is Cn1nnnc1SCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid?
The InChIKey is JQSDMSOOXIZIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-15-11(12-13-14-15)18-7-9-5-3-2-4-8(9)6-10(16)17/h2-5H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid?
2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid has a molecular weight of 264.31 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid is sourced from PubChem (CID 115460822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).