zinc bis(pyridine-2-carbothioate)

C12H8N2O2S2Zn — CID 118879777

IUPACzinc bis(pyridine-2-carbothioate)
SMILESO=C([S-])c1ccccn1.O=C([S-])c1ccccn1.[Zn+2]
InChIInChI=1S/2C6H5NOS.Zn/c2*8-6(9)5-3-1-2-4-7-5;/h2*1-4H,(H,8,9);/q;;+2/p-2
InChIKeyQOIRRXRPSGBRGE-UHFFFAOYSA-L
MW341.73 g/mol
LogP1.53
Rot. Bonds2

About zinc bis(pyridine-2-carbothioate)

zinc bis(pyridine-2-carbothioate) (PubChem CID 118879777) has the molecular formula C12H8N2O2S2Zn and a molecular weight of 341.73 g/mol. Its IUPAC name is zinc bis(pyridine-2-carbothioate).

Molecular Properties

Compound Namezinc bis(pyridine-2-carbothioate)
PubChem CID118879777
Molecular FormulaC12H8N2O2S2Zn
Molecular Weight341.73 g/mol
Exact Mass339.93
IUPAC Namezinc bis(pyridine-2-carbothioate)
SMILESO=C([S-])c1ccccn1.O=C([S-])c1ccccn1.[Zn+2]
InChIInChI=1S/2C6H5NOS.Zn/c2*8-6(9)5-3-1-2-4-7-5;/h2*1-4H,(H,8,9);/q;;+2/p-2
InChIKeyQOIRRXRPSGBRGE-UHFFFAOYSA-L
XLogP1.53
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.73
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

gadolinium;pyridine-2-carboxylic acid
CID 175231422
CID 175246691
CID 175246691
hafnium;pyridine-2-carboxylic acid
CID 175130925
pyridine-2-carboxylic acid;tungsten
CID 88770661
CID 173156131
CID 173156131
phosphanyl(pyridin-2-yl)methanone
CID 89397457
pyridine-2-carbothioic S-acid
CID 158789814
europium;pyridine-2-carboxylic acid
CID 174808227
ethane;pyridine-2-carbonyl chloride
CID 158598971
europium(3+);pyridine-2-carboxylate
CID 172810679
lithium pyridine-2-carbonylazanide
CID 87752623
propan-2-one;1-pyridin-2-ylethanone
CID 158043833

Frequently Asked Questions

What is the IUPAC name of zinc bis(pyridine-2-carbothioate)?
The IUPAC name of zinc bis(pyridine-2-carbothioate) (CID 118879777) is zinc bis(pyridine-2-carbothioate).
What is the SMILES notation for zinc bis(pyridine-2-carbothioate)?
The canonical SMILES for zinc bis(pyridine-2-carbothioate) is O=C([S-])c1ccccn1.O=C([S-])c1ccccn1.[Zn+2].
What is the InChIKey of zinc bis(pyridine-2-carbothioate)?
The InChIKey is QOIRRXRPSGBRGE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H5NOS.Zn/c2*8-6(9)5-3-1-2-4-7-5;/h2*1-4H,(H,8,9);/q;;+2/p-2.
What are the key properties of zinc bis(pyridine-2-carbothioate)?
zinc bis(pyridine-2-carbothioate) has a molecular weight of 341.73 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(pyridine-2-carbothioate) is sourced from PubChem (CID 118879777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).