CID 134855535

C9H8NO2S2+ — CID 134855535

IUPAC—
SMILESO=[N+]([O-])c1ccc(C2S[CH+]CS2)cc1
InChIInChI=1S/C9H8NO2S2/c11-10(12)8-3-1-7(2-4-8)9-13-5-6-14-9/h1-5,9H,6H2/q+1
InChIKeyQGTVONWFEHCTTH-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.24
Rot. Bonds2

About CID 134855535

CID 134855535 (PubChem CID 134855535) has the molecular formula C9H8NO2S2+ and a molecular weight of 226.30 g/mol.

Molecular Properties

Compound NameCID 134855535
PubChem CID134855535
Molecular FormulaC9H8NO2S2+
Molecular Weight226.30 g/mol
Exact Mass226.00
IUPAC Name—
SMILESO=[N+]([O-])c1ccc(C2S[CH+]CS2)cc1
InChIInChI=1S/C9H8NO2S2/c11-10(12)8-3-1-7(2-4-8)9-13-5-6-14-9/h1-5,9H,6H2/q+1
InChIKeyQGTVONWFEHCTTH-UHFFFAOYSA-N
XLogP3.24
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 55255418
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CID 12562261
5-(4-nitrophenyl)-5H-tetrazole
CID 174394321
1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine
CID 1039680
CID 59711141
CID 59711141
N-(dicyclopropylmethyl)-4-nitroaniline
CID 43425665

Frequently Asked Questions

What is the IUPAC name of CID 134855535?
The IUPAC name of CID 134855535 (CID 134855535) is not available.
What is the SMILES notation for CID 134855535?
The canonical SMILES for CID 134855535 is O=[N+]([O-])c1ccc(C2S[CH+]CS2)cc1.
What is the InChIKey of CID 134855535?
The InChIKey is QGTVONWFEHCTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8NO2S2/c11-10(12)8-3-1-7(2-4-8)9-13-5-6-14-9/h1-5,9H,6H2/q+1.
What are the key properties of CID 134855535?
CID 134855535 has a molecular weight of 226.30 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134855535 is sourced from PubChem (CID 134855535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).