2-[5-(2-iodo-4-nitrophenyl)sulfanyltetrazol-1-yl]acetic acid

C9H6IN5O4S — CID 66093260

IUPAC2-[5-(2-iodo-4-nitrophenyl)sulfanyltetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C9H6IN5O4S/c10-6-3-5(15(18)19)1-2-7(6)20-9-11-12-13-14(9)4-8(16)17/h1-3H,4H2,(H,16,17)
InChIKeyFFOYSLBGRDPBJI-UHFFFAOYSA-N
MW407.15 g/mol
LogP1.42
Rot. Bonds5

About 2-[5-(2-iodo-4-nitrophenyl)sulfanyltetrazol-1-yl]acetic acid

2-[5-(2-iodo-4-nitrophenyl)sulfanyltetrazol-1-yl]acetic acid (PubChem CID 66093260) has the molecular formula C9H6IN5O4S and a molecular weight of 407.15 g/mol. Its IUPAC name is 2-[5-(2-iodo-4-nitrophenyl)sulfanyltetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2-iodo-4-nitrophenyl)sulfanyltetrazol-1-yl]acetic acid
PubChem CID66093260
Molecular FormulaC9H6IN5O4S
Molecular Weight407.15 g/mol
Exact Mass406.92
IUPAC Name2-[5-(2-iodo-4-nitrophenyl)sulfanyltetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C9H6IN5O4S/c10-6-3-5(15(18)19)1-2-7(6)20-9-11-12-13-14(9)4-8(16)17/h1-3H,4H2,(H,16,17)
InChIKeyFFOYSLBGRDPBJI-UHFFFAOYSA-N
XLogP1.42
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.15
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-iodo-4-nitrophenyl)sulfanyltetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-(2-iodo-4-nitrophenyl)sulfanyltetrazol-1-yl]acetic acid (CID 66093260) is 2-[5-(2-iodo-4-nitrophenyl)sulfanyltetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(2-iodo-4-nitrophenyl)sulfanyltetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-(2-iodo-4-nitrophenyl)sulfanyltetrazol-1-yl]acetic acid is O=C(O)Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 2-[5-(2-iodo-4-nitrophenyl)sulfanyltetrazol-1-yl]acetic acid?
The InChIKey is FFOYSLBGRDPBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6IN5O4S/c10-6-3-5(15(18)19)1-2-7(6)20-9-11-12-13-14(9)4-8(16)17/h1-3H,4H2,(H,16,17).
What are the key properties of 2-[5-(2-iodo-4-nitrophenyl)sulfanyltetrazol-1-yl]acetic acid?
2-[5-(2-iodo-4-nitrophenyl)sulfanyltetrazol-1-yl]acetic acid has a molecular weight of 407.15 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-iodo-4-nitrophenyl)sulfanyltetrazol-1-yl]acetic acid is sourced from PubChem (CID 66093260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).