4-[2-(2H-tetrazol-5-ylsulfanyl)ethoxy]benzoic acid

C10H10N4O3S — CID 28916149

IUPAC4-[2-(2H-tetrazol-5-ylsulfanyl)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCSc2nn[nH]n2)cc1
InChIInChI=1S/C10H10N4O3S/c15-9(16)7-1-3-8(4-2-7)17-5-6-18-10-11-13-14-12-10/h1-4H,5-6H2,(H,15,16)(H,11,12,13,14)
InChIKeyKYZTZRBCSXCMTR-UHFFFAOYSA-N
MW266.28 g/mol
LogP1.07
Rot. Bonds6

About 4-[2-(2H-tetrazol-5-ylsulfanyl)ethoxy]benzoic acid

4-[2-(2H-tetrazol-5-ylsulfanyl)ethoxy]benzoic acid (PubChem CID 28916149) has the molecular formula C10H10N4O3S and a molecular weight of 266.28 g/mol. Its IUPAC name is 4-[2-(2H-tetrazol-5-ylsulfanyl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(2H-tetrazol-5-ylsulfanyl)ethoxy]benzoic acid
PubChem CID28916149
Molecular FormulaC10H10N4O3S
Molecular Weight266.28 g/mol
Exact Mass266.05
IUPAC Name4-[2-(2H-tetrazol-5-ylsulfanyl)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCSc2nn[nH]n2)cc1
InChIInChI=1S/C10H10N4O3S/c15-9(16)7-1-3-8(4-2-7)17-5-6-18-10-11-13-14-12-10/h1-4H,5-6H2,(H,15,16)(H,11,12,13,14)
InChIKeyKYZTZRBCSXCMTR-UHFFFAOYSA-N
XLogP1.07
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid
CID 62304780
4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid
CID 20992125
4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 113431641
4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 28916143
4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethoxy]benzoic acid
CID 43532421
4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid
CID 23009893
4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 23010091
4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid
CID 63099439
4-[2-[(3-amino-4-pyridinyl)sulfanyl]ethoxy]benzoic acid
CID 61319257
4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid
CID 136923357
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid
CID 20991767

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2H-tetrazol-5-ylsulfanyl)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(2H-tetrazol-5-ylsulfanyl)ethoxy]benzoic acid (CID 28916149) is 4-[2-(2H-tetrazol-5-ylsulfanyl)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(2H-tetrazol-5-ylsulfanyl)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(2H-tetrazol-5-ylsulfanyl)ethoxy]benzoic acid is O=C(O)c1ccc(OCCSc2nn[nH]n2)cc1.
What is the InChIKey of 4-[2-(2H-tetrazol-5-ylsulfanyl)ethoxy]benzoic acid?
The InChIKey is KYZTZRBCSXCMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3S/c15-9(16)7-1-3-8(4-2-7)17-5-6-18-10-11-13-14-12-10/h1-4H,5-6H2,(H,15,16)(H,11,12,13,14).
What are the key properties of 4-[2-(2H-tetrazol-5-ylsulfanyl)ethoxy]benzoic acid?
4-[2-(2H-tetrazol-5-ylsulfanyl)ethoxy]benzoic acid has a molecular weight of 266.28 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2H-tetrazol-5-ylsulfanyl)ethoxy]benzoic acid is sourced from PubChem (CID 28916149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).