5-(1-ethyltetrazol-5-yl)sulfanyl-2,4-dinitrobenzoic acid

C10H8N6O6S — CID 58610409

IUPAC5-(1-ethyltetrazol-5-yl)sulfanyl-2,4-dinitrobenzoic acid
SMILESCCn1nnnc1Sc1cc(C(=O)O)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N6O6S/c1-2-14-10(11-12-13-14)23-8-3-5(9(17)18)6(15(19)20)4-7(8)16(21)22/h3-4H,2H2,1H3,(H,17,18)
InChIKeyARSYFKOQIJWTHU-UHFFFAOYSA-N
MW340.28 g/mol
LogP1.36
Rot. Bonds6

About 5-(1-ethyltetrazol-5-yl)sulfanyl-2,4-dinitrobenzoic acid

5-(1-ethyltetrazol-5-yl)sulfanyl-2,4-dinitrobenzoic acid (PubChem CID 58610409) has the molecular formula C10H8N6O6S and a molecular weight of 340.28 g/mol. Its IUPAC name is 5-(1-ethyltetrazol-5-yl)sulfanyl-2,4-dinitrobenzoic acid.

Molecular Properties

Compound Name5-(1-ethyltetrazol-5-yl)sulfanyl-2,4-dinitrobenzoic acid
PubChem CID58610409
Molecular FormulaC10H8N6O6S
Molecular Weight340.28 g/mol
Exact Mass340.02
IUPAC Name5-(1-ethyltetrazol-5-yl)sulfanyl-2,4-dinitrobenzoic acid
SMILESCCn1nnnc1Sc1cc(C(=O)O)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N6O6S/c1-2-14-10(11-12-13-14)23-8-3-5(9(17)18)6(15(19)20)4-7(8)16(21)22/h3-4H,2H2,1H3,(H,17,18)
InChIKeyARSYFKOQIJWTHU-UHFFFAOYSA-N
XLogP1.36
TPSA167.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
CID 81131908
2-[5-(2-iodo-4-nitrophenyl)sulfanyltetrazol-1-yl]acetic acid
CID 66093260
1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone
CID 51245879
2-fluoro-4-nitro-5-propylsulfanylbenzoic acid
CID 104700174
[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone
CID 24508498
methyl 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetate
CID 81141370
(1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol
CID 78952066
2-(1-ethyltetrazol-5-yl)sulfanyl-4-methyl-1,3-thiazole
CID 18708132
3-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid
CID 170761196
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid
CID 60702125
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid
CID 66013358
methyl 2-[1-(2-formamidoethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzoate
CID 170761487

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethyltetrazol-5-yl)sulfanyl-2,4-dinitrobenzoic acid?
The IUPAC name of 5-(1-ethyltetrazol-5-yl)sulfanyl-2,4-dinitrobenzoic acid (CID 58610409) is 5-(1-ethyltetrazol-5-yl)sulfanyl-2,4-dinitrobenzoic acid.
What is the SMILES notation for 5-(1-ethyltetrazol-5-yl)sulfanyl-2,4-dinitrobenzoic acid?
The canonical SMILES for 5-(1-ethyltetrazol-5-yl)sulfanyl-2,4-dinitrobenzoic acid is CCn1nnnc1Sc1cc(C(=O)O)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 5-(1-ethyltetrazol-5-yl)sulfanyl-2,4-dinitrobenzoic acid?
The InChIKey is ARSYFKOQIJWTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O6S/c1-2-14-10(11-12-13-14)23-8-3-5(9(17)18)6(15(19)20)4-7(8)16(21)22/h3-4H,2H2,1H3,(H,17,18).
What are the key properties of 5-(1-ethyltetrazol-5-yl)sulfanyl-2,4-dinitrobenzoic acid?
5-(1-ethyltetrazol-5-yl)sulfanyl-2,4-dinitrobenzoic acid has a molecular weight of 340.28 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethyltetrazol-5-yl)sulfanyl-2,4-dinitrobenzoic acid is sourced from PubChem (CID 58610409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).