4-[5-(2-methylsulfonylpropan-2-yl)tetrazol-1-yl]butanoic acid

C9H16N4O4S — CID 66047002

IUPAC4-[5-(2-methylsulfonylpropan-2-yl)tetrazol-1-yl]butanoic acid
SMILESCC(C)(c1nnnn1CCCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C9H16N4O4S/c1-9(2,18(3,16)17)8-10-11-12-13(8)6-4-5-7(14)15/h4-6H2,1-3H3,(H,14,15)
InChIKeyLODKCFODUUSHTF-UHFFFAOYSA-N
MW276.32 g/mol
LogP-0.18
Rot. Bonds6

About 4-[5-(2-methylsulfonylpropan-2-yl)tetrazol-1-yl]butanoic acid

4-[5-(2-methylsulfonylpropan-2-yl)tetrazol-1-yl]butanoic acid (PubChem CID 66047002) has the molecular formula C9H16N4O4S and a molecular weight of 276.32 g/mol. Its IUPAC name is 4-[5-(2-methylsulfonylpropan-2-yl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(2-methylsulfonylpropan-2-yl)tetrazol-1-yl]butanoic acid
PubChem CID66047002
Molecular FormulaC9H16N4O4S
Molecular Weight276.32 g/mol
Exact Mass276.09
IUPAC Name4-[5-(2-methylsulfonylpropan-2-yl)tetrazol-1-yl]butanoic acid
SMILESCC(C)(c1nnnn1CCCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C9H16N4O4S/c1-9(2,18(3,16)17)8-10-11-12-13(8)6-4-5-7(14)15/h4-6H2,1-3H3,(H,14,15)
InChIKeyLODKCFODUUSHTF-UHFFFAOYSA-N
XLogP-0.18
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(2,3,3-trimethylbutyl)tetrazol-1-yl]butanoic acid
CID 66046773
4-[5-(diethylamino)tetrazol-1-yl]butanoic acid
CID 139677761
4-(5-cyclopentyltetrazol-1-yl)butanoic acid
CID 66045339
4-[5-(5-methyl-3-pyridinyl)tetrazol-1-yl]butanoic acid
CID 66044137
4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid
CID 66044129
6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid
CID 82226289
4-(5-cycloheptyltetrazol-1-yl)butanoic acid
CID 66046769
4-(5-tert-butyltetrazol-1-yl)-2-methylbutanoic acid
CID 80541585
4-[5-(2,5-dimethylfuran-3-yl)tetrazol-1-yl]butanoic acid
CID 66046045
4-[5-(3,5-dibromophenyl)tetrazol-1-yl]butanoic acid
CID 114023073
3-(1-octadecyltetrazol-5-yl)propanoic acid
CID 162532467
4-[5-(2-ethyl-5-methylpyrazol-3-yl)tetrazol-1-yl]butanoic acid
CID 66121681

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methylsulfonylpropan-2-yl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 4-[5-(2-methylsulfonylpropan-2-yl)tetrazol-1-yl]butanoic acid (CID 66047002) is 4-[5-(2-methylsulfonylpropan-2-yl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-(2-methylsulfonylpropan-2-yl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-(2-methylsulfonylpropan-2-yl)tetrazol-1-yl]butanoic acid is CC(C)(c1nnnn1CCCC(=O)O)S(C)(=O)=O.
What is the InChIKey of 4-[5-(2-methylsulfonylpropan-2-yl)tetrazol-1-yl]butanoic acid?
The InChIKey is LODKCFODUUSHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4S/c1-9(2,18(3,16)17)8-10-11-12-13(8)6-4-5-7(14)15/h4-6H2,1-3H3,(H,14,15).
What are the key properties of 4-[5-(2-methylsulfonylpropan-2-yl)tetrazol-1-yl]butanoic acid?
4-[5-(2-methylsulfonylpropan-2-yl)tetrazol-1-yl]butanoic acid has a molecular weight of 276.32 g/mol, XLogP of -0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methylsulfonylpropan-2-yl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66047002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).