2-[(2-methyltetrazol-5-yl)methylsulfinyl]-3-phenylpropanoic acid

C12H14N4O3S — CID 107051992

IUPAC2-[(2-methyltetrazol-5-yl)methylsulfinyl]-3-phenylpropanoic acid
SMILESCn1nnc(CS(=O)C(Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C12H14N4O3S/c1-16-14-11(13-15-16)8-20(19)10(12(17)18)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,17,18)
InChIKeyRQIZLCUFOITLFO-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.15
Rot. Bonds6

About 2-[(2-methyltetrazol-5-yl)methylsulfinyl]-3-phenylpropanoic acid

2-[(2-methyltetrazol-5-yl)methylsulfinyl]-3-phenylpropanoic acid (PubChem CID 107051992) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-[(2-methyltetrazol-5-yl)methylsulfinyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2-methyltetrazol-5-yl)methylsulfinyl]-3-phenylpropanoic acid
PubChem CID107051992
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-[(2-methyltetrazol-5-yl)methylsulfinyl]-3-phenylpropanoic acid
SMILESCn1nnc(CS(=O)C(Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C12H14N4O3S/c1-16-14-11(13-15-16)8-20(19)10(12(17)18)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,17,18)
InChIKeyRQIZLCUFOITLFO-UHFFFAOYSA-N
XLogP0.15
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propanoic acid
CID 107045075
2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid
CID 54883315
2-hexylsulfinyl-3-phenylpropanoic acid
CID 60982355
2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid
CID 54883215
3-(2-methyltetrazol-5-yl)propanoic acid
CID 22069179
(2S)-2-amino-N-(2-methyltetrazol-5-yl)-4-phenylbutanamide
CID 104984683
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid
CID 60982880
2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid
CID 113474055
3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107043239
3-phenyl-2-(2,2,2-trifluoroethoxymethylsulfinyl)propanoic acid
CID 106705682
2-formamido-3-(2-methyltetrazol-5-yl)propanoic acid
CID 107043216
(1S)-1-(3,4-dimethylphenyl)-N-[(2-methyltetrazol-5-yl)methyl]-2-phenylethanamine
CID 100701643

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyltetrazol-5-yl)methylsulfinyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2-methyltetrazol-5-yl)methylsulfinyl]-3-phenylpropanoic acid (CID 107051992) is 2-[(2-methyltetrazol-5-yl)methylsulfinyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2-methyltetrazol-5-yl)methylsulfinyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2-methyltetrazol-5-yl)methylsulfinyl]-3-phenylpropanoic acid is Cn1nnc(CS(=O)C(Cc2ccccc2)C(=O)O)n1.
What is the InChIKey of 2-[(2-methyltetrazol-5-yl)methylsulfinyl]-3-phenylpropanoic acid?
The InChIKey is RQIZLCUFOITLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-16-14-11(13-15-16)8-20(19)10(12(17)18)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[(2-methyltetrazol-5-yl)methylsulfinyl]-3-phenylpropanoic acid?
2-[(2-methyltetrazol-5-yl)methylsulfinyl]-3-phenylpropanoic acid has a molecular weight of 294.34 g/mol, XLogP of 0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyltetrazol-5-yl)methylsulfinyl]-3-phenylpropanoic acid is sourced from PubChem (CID 107051992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).