but-2-yne-1,4-dithiol;zinc

C4H6S2Zn — CID 175489161

IUPACbut-2-yne-1,4-dithiol;zinc
SMILESSCC#CCS.[Zn]
InChIInChI=1S/C4H6S2.Zn/c5-3-1-2-4-6;/h5-6H,3-4H2;
InChIKeyPXCBQTUDTLDQFI-UHFFFAOYSA-N
MW183.62 g/mol
LogP0.85
Rot. Bonds

About but-2-yne-1,4-dithiol;zinc

but-2-yne-1,4-dithiol;zinc (PubChem CID 175489161) has the molecular formula C4H6S2Zn and a molecular weight of 183.62 g/mol. Its IUPAC name is but-2-yne-1,4-dithiol;zinc.

Molecular Properties

Compound Namebut-2-yne-1,4-dithiol;zinc
PubChem CID175489161
Molecular FormulaC4H6S2Zn
Molecular Weight183.62 g/mol
Exact Mass181.92
IUPAC Namebut-2-yne-1,4-dithiol;zinc
SMILESSCC#CCS.[Zn]
InChIInChI=1S/C4H6S2.Zn/c5-3-1-2-4-6;/h5-6H,3-4H2;
InChIKeyPXCBQTUDTLDQFI-UHFFFAOYSA-N
XLogP0.85
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.62
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-yne-1,4-dithiol;zinc?
The IUPAC name of but-2-yne-1,4-dithiol;zinc (CID 175489161) is but-2-yne-1,4-dithiol;zinc.
What is the SMILES notation for but-2-yne-1,4-dithiol;zinc?
The canonical SMILES for but-2-yne-1,4-dithiol;zinc is SCC#CCS.[Zn].
What is the InChIKey of but-2-yne-1,4-dithiol;zinc?
The InChIKey is PXCBQTUDTLDQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6S2.Zn/c5-3-1-2-4-6;/h5-6H,3-4H2;.
What are the key properties of but-2-yne-1,4-dithiol;zinc?
but-2-yne-1,4-dithiol;zinc has a molecular weight of 183.62 g/mol, XLogP of 0.85, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne-1,4-dithiol;zinc is sourced from PubChem (CID 175489161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).