2-methyl-3-[(2-methyltetrazol-5-yl)methylsulfonyl]propanoic acid

C7H12N4O4S — CID 107043083

IUPAC2-methyl-3-[(2-methyltetrazol-5-yl)methylsulfonyl]propanoic acid
SMILESCC(CS(=O)(=O)Cc1nnn(C)n1)C(=O)O
InChIInChI=1S/C7H12N4O4S/c1-5(7(12)13)3-16(14,15)4-6-8-10-11(2)9-6/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyYABIOEBOJUKPAY-UHFFFAOYSA-N
MW248.26 g/mol
LogP-1.15
Rot. Bonds5

About 2-methyl-3-[(2-methyltetrazol-5-yl)methylsulfonyl]propanoic acid

2-methyl-3-[(2-methyltetrazol-5-yl)methylsulfonyl]propanoic acid (PubChem CID 107043083) has the molecular formula C7H12N4O4S and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-methyl-3-[(2-methyltetrazol-5-yl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2-methyltetrazol-5-yl)methylsulfonyl]propanoic acid
PubChem CID107043083
Molecular FormulaC7H12N4O4S
Molecular Weight248.26 g/mol
Exact Mass248.06
IUPAC Name2-methyl-3-[(2-methyltetrazol-5-yl)methylsulfonyl]propanoic acid
SMILESCC(CS(=O)(=O)Cc1nnn(C)n1)C(=O)O
InChIInChI=1S/C7H12N4O4S/c1-5(7(12)13)3-16(14,15)4-6-8-10-11(2)9-6/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyYABIOEBOJUKPAY-UHFFFAOYSA-N
XLogP-1.15
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-methyltetrazol-5-yl)methylsulfonyl]propanoic acid?
The IUPAC name of 2-methyl-3-[(2-methyltetrazol-5-yl)methylsulfonyl]propanoic acid (CID 107043083) is 2-methyl-3-[(2-methyltetrazol-5-yl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(2-methyltetrazol-5-yl)methylsulfonyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[(2-methyltetrazol-5-yl)methylsulfonyl]propanoic acid is CC(CS(=O)(=O)Cc1nnn(C)n1)C(=O)O.
What is the InChIKey of 2-methyl-3-[(2-methyltetrazol-5-yl)methylsulfonyl]propanoic acid?
The InChIKey is YABIOEBOJUKPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O4S/c1-5(7(12)13)3-16(14,15)4-6-8-10-11(2)9-6/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-3-[(2-methyltetrazol-5-yl)methylsulfonyl]propanoic acid?
2-methyl-3-[(2-methyltetrazol-5-yl)methylsulfonyl]propanoic acid has a molecular weight of 248.26 g/mol, XLogP of -1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-methyltetrazol-5-yl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 107043083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).