docosane-1-thiolate

C22H45S- — CID 102062479

IUPACdocosane-1-thiolate
SMILESCCCCCCCCCCCCCCCCCCCCCC[S-]
InChIInChI=1S/C22H46S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3/p-1
InChIKeyNNZMLOHQRXHPOZ-UHFFFAOYSA-M
MW341.67 g/mol
LogP8.36
Rot. Bonds20

About docosane-1-thiolate

docosane-1-thiolate (PubChem CID 102062479) has the molecular formula C22H45S- and a molecular weight of 341.67 g/mol. Its IUPAC name is docosane-1-thiolate.

Molecular Properties

Compound Namedocosane-1-thiolate
PubChem CID102062479
Molecular FormulaC22H45S-
Molecular Weight341.67 g/mol
Exact Mass341.32
IUPAC Namedocosane-1-thiolate
SMILESCCCCCCCCCCCCCCCCCCCCCC[S-]
InChIInChI=1S/C22H46S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3/p-1
InChIKeyNNZMLOHQRXHPOZ-UHFFFAOYSA-M
XLogP8.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.67
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

gold(1+);tetradecane-1-thiolate
CID 118692951
silver octadecane-1-thiolate
CID 22348633
CID 173438464
CID 173438464
potassium octane-1-thiolate
CID 23682502
hexane-1-thiolate;titanium(4+)
CID 172788894
manganese(2+);bis(octane-1-thiolate)
CID 88657665
silver hexadecane-1-thiolate
CID 100970430
bis(decane-1-thiolate);dimethyltin(2+)
CID 21453567
mercury(2+);pentane-1-thiolate;iodide
CID 101041651
CID 134927802
CID 134927802
dioctyltin(2+);bis(octane-1-thiolate)
CID 23177277
tetrakis(butane-1-thiolate);tin(4+)
CID 102601027

Frequently Asked Questions

What is the IUPAC name of docosane-1-thiolate?
The IUPAC name of docosane-1-thiolate (CID 102062479) is docosane-1-thiolate.
What is the SMILES notation for docosane-1-thiolate?
The canonical SMILES for docosane-1-thiolate is CCCCCCCCCCCCCCCCCCCCCC[S-].
What is the InChIKey of docosane-1-thiolate?
The InChIKey is NNZMLOHQRXHPOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H46S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3/p-1.
What are the key properties of docosane-1-thiolate?
docosane-1-thiolate has a molecular weight of 341.67 g/mol, XLogP of 8.36, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for docosane-1-thiolate is sourced from PubChem (CID 102062479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).