2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid

C13H16N4O3S — CID 63098592

IUPAC2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
SMILESCCOC(CCSc1nnnn1-c1ccccc1)C(=O)O
InChIInChI=1S/C13H16N4O3S/c1-2-20-11(12(18)19)8-9-21-13-14-15-16-17(13)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,18,19)
InChIKeyINMXOAHQTHXVBN-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.63
Rot. Bonds8

About 2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid

2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid (PubChem CID 63098592) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
PubChem CID63098592
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
SMILESCCOC(CCSc1nnnn1-c1ccccc1)C(=O)O
InChIInChI=1S/C13H16N4O3S/c1-2-20-11(12(18)19)8-9-21-13-14-15-16-17(13)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,18,19)
InChIKeyINMXOAHQTHXVBN-UHFFFAOYSA-N
XLogP1.63
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
CID 63035562
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
1-phenyl-5-(2-propan-2-yloxyethylsulfanyl)tetrazole
CID 47095844
methyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
CID 63035385
N,N-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 18731478
tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate
CID 115580444
2-ethoxy-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 63071022
dimethyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
CID 4064141
1-(2-hydroxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 18731404
2-(1-phenyltetrazol-5-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1449901
5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 79357235

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid?
The IUPAC name of 2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid (CID 63098592) is 2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid.
What is the SMILES notation for 2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid?
The canonical SMILES for 2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid is CCOC(CCSc1nnnn1-c1ccccc1)C(=O)O.
What is the InChIKey of 2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid?
The InChIKey is INMXOAHQTHXVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-2-20-11(12(18)19)8-9-21-13-14-15-16-17(13)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,18,19).
What are the key properties of 2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid?
2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid is sourced from PubChem (CID 63098592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).