3-[5-(2-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid

C12H14N4O2S — CID 79206504

IUPAC3-[5-(2-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid
SMILESCSc1ccccc1-c1nnnn1C(C)CC(=O)O
InChIInChI=1S/C12H14N4O2S/c1-8(7-11(17)18)16-12(13-14-15-16)9-5-3-4-6-10(9)19-2/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyYTMYZAXMGDMNQN-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.10
Rot. Bonds5

About 3-[5-(2-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid

3-[5-(2-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid (PubChem CID 79206504) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-[5-(2-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-(2-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid
PubChem CID79206504
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name3-[5-(2-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid
SMILESCSc1ccccc1-c1nnnn1C(C)CC(=O)O
InChIInChI=1S/C12H14N4O2S/c1-8(7-11(17)18)16-12(13-14-15-16)9-5-3-4-6-10(9)19-2/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyYTMYZAXMGDMNQN-UHFFFAOYSA-N
XLogP2.10
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-[2-(Trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid
CID 66041023
3-[5-(2-Fluorophenyl)tetrazol-1-yl]butanoic acid
CID 66041228
3-[5-(2,4-Difluorophenyl)tetrazol-1-yl]butanoic acid
CID 66041421
3-[5-[4-(Trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid
CID 66042627
3-[5-(3-Fluorophenyl)tetrazol-1-yl]butanoic acid
CID 66042633
3-[5-(2,6-Difluorophenyl)tetrazol-1-yl]butanoic acid
CID 66042635
3-[5-(2,4,6-Trifluorophenyl)tetrazol-1-yl]butanoic acid
CID 66042820
3-[5-(3,4-Difluorophenyl)tetrazol-1-yl]butanoic acid
CID 66043220
3-[5-(4-Fluoro-3-methylphenyl)tetrazol-1-yl]butanoic acid
CID 66043221
3-[5-(3,5-Difluorophenyl)tetrazol-1-yl]butanoic acid
CID 66043224
3-[5-(2-Fluoro-5-methylphenyl)tetrazol-1-yl]butanoic acid
CID 66043624
3-[5-(4-Fluorophenyl)tetrazol-1-yl]butanoic acid
CID 66043630

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-[5-(2-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid (CID 79206504) is 3-[5-(2-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[5-(2-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[5-(2-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid is CSc1ccccc1-c1nnnn1C(C)CC(=O)O.
What is the InChIKey of 3-[5-(2-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid?
The InChIKey is YTMYZAXMGDMNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-8(7-11(17)18)16-12(13-14-15-16)9-5-3-4-6-10(9)19-2/h3-6,8H,7H2,1-2H3,(H,17,18).
What are the key properties of 3-[5-(2-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid?
3-[5-(2-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid has a molecular weight of 278.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 79206504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).