potassium;hydride;4-nitrobenzenecarbothioic S-acid

C7H6KNO3S — CID 173400716

IUPACpotassium;hydride;4-nitrobenzenecarbothioic S-acid
SMILESO=C(S)c1ccc([N+](=O)[O-])cc1.[H-].[K+]
InChIInChI=1S/C7H5NO3S.K.H/c9-7(12)5-1-3-6(4-2-5)8(10)11;;/h1-4H,(H,9,12);;/q;+1;-1
InChIKeyBCIUEWKMQSUJIZ-UHFFFAOYSA-N
MW223.29 g/mol
LogP-1.22
Rot. Bonds2

About potassium;hydride;4-nitrobenzenecarbothioic S-acid

potassium;hydride;4-nitrobenzenecarbothioic S-acid (PubChem CID 173400716) has the molecular formula C7H6KNO3S and a molecular weight of 223.29 g/mol. Its IUPAC name is potassium;hydride;4-nitrobenzenecarbothioic S-acid.

Molecular Properties

Compound Namepotassium;hydride;4-nitrobenzenecarbothioic S-acid
PubChem CID173400716
Molecular FormulaC7H6KNO3S
Molecular Weight223.29 g/mol
Exact Mass222.97
IUPAC Namepotassium;hydride;4-nitrobenzenecarbothioic S-acid
SMILESO=C(S)c1ccc([N+](=O)[O-])cc1.[H-].[K+]
InChIInChI=1S/C7H5NO3S.K.H/c9-7(12)5-1-3-6(4-2-5)8(10)11;;/h1-4H,(H,9,12);;/q;+1;-1
InChIKeyBCIUEWKMQSUJIZ-UHFFFAOYSA-N
XLogP-1.22
TPSA60.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 3080787

Frequently Asked Questions

What is the IUPAC name of potassium;hydride;4-nitrobenzenecarbothioic S-acid?
The IUPAC name of potassium;hydride;4-nitrobenzenecarbothioic S-acid (CID 173400716) is potassium;hydride;4-nitrobenzenecarbothioic S-acid.
What is the SMILES notation for potassium;hydride;4-nitrobenzenecarbothioic S-acid?
The canonical SMILES for potassium;hydride;4-nitrobenzenecarbothioic S-acid is O=C(S)c1ccc([N+](=O)[O-])cc1.[H-].[K+].
What is the InChIKey of potassium;hydride;4-nitrobenzenecarbothioic S-acid?
The InChIKey is BCIUEWKMQSUJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S.K.H/c9-7(12)5-1-3-6(4-2-5)8(10)11;;/h1-4H,(H,9,12);;/q;+1;-1.
What are the key properties of potassium;hydride;4-nitrobenzenecarbothioic S-acid?
potassium;hydride;4-nitrobenzenecarbothioic S-acid has a molecular weight of 223.29 g/mol, XLogP of -1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;hydride;4-nitrobenzenecarbothioic S-acid is sourced from PubChem (CID 173400716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).