[(1E,3E)-hexa-1,3-dienyl]-(1H-imidazol-2-yl)-sulfanylidene-λ4-sulfane

C9H12N2S2 — CID 18723563

IUPAC[(1E,3E)-hexa-1,3-dienyl]-(1H-imidazol-2-yl)-sulfanylidene-λ4-sulfane
SMILESCC/C=C/C=C/S(=S)c1ncc[nH]1
InChIInChI=1S/C9H12N2S2/c1-2-3-4-5-8-13(12)9-10-6-7-11-9/h3-8H,2H2,1H3,(H,10,11)/b4-3+,8-5+
InChIKeyJUMPREVZJAXPAH-SALQQRKASA-N
MW212.34 g/mol
LogP2.33
Rot. Bonds4

About [(1E,3E)-hexa-1,3-dienyl]-(1H-imidazol-2-yl)-sulfanylidene-λ4-sulfane

[(1E,3E)-hexa-1,3-dienyl]-(1H-imidazol-2-yl)-sulfanylidene-λ4-sulfane (PubChem CID 18723563) has the molecular formula C9H12N2S2 and a molecular weight of 212.34 g/mol. Its IUPAC name is [(1E,3E)-hexa-1,3-dienyl]-(1H-imidazol-2-yl)-sulfanylidene-λ4-sulfane.

Molecular Properties

Compound Name[(1E,3E)-hexa-1,3-dienyl]-(1H-imidazol-2-yl)-sulfanylidene-λ4-sulfane
PubChem CID18723563
Molecular FormulaC9H12N2S2
Molecular Weight212.34 g/mol
Exact Mass212.04
IUPAC Name[(1E,3E)-hexa-1,3-dienyl]-(1H-imidazol-2-yl)-sulfanylidene-λ4-sulfane
SMILESCC/C=C/C=C/S(=S)c1ncc[nH]1
InChIInChI=1S/C9H12N2S2/c1-2-3-4-5-8-13(12)9-10-6-7-11-9/h3-8H,2H2,1H3,(H,10,11)/b4-3+,8-5+
InChIKeyJUMPREVZJAXPAH-SALQQRKASA-N
XLogP2.33
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-hexa-1,3-dienyl]-(1H-imidazol-2-yl)-sulfanylidene-λ4-sulfane?
The IUPAC name of [(1E,3E)-hexa-1,3-dienyl]-(1H-imidazol-2-yl)-sulfanylidene-λ4-sulfane (CID 18723563) is [(1E,3E)-hexa-1,3-dienyl]-(1H-imidazol-2-yl)-sulfanylidene-λ4-sulfane.
What is the SMILES notation for [(1E,3E)-hexa-1,3-dienyl]-(1H-imidazol-2-yl)-sulfanylidene-λ4-sulfane?
The canonical SMILES for [(1E,3E)-hexa-1,3-dienyl]-(1H-imidazol-2-yl)-sulfanylidene-λ4-sulfane is CC/C=C/C=C/S(=S)c1ncc[nH]1.
What is the InChIKey of [(1E,3E)-hexa-1,3-dienyl]-(1H-imidazol-2-yl)-sulfanylidene-λ4-sulfane?
The InChIKey is JUMPREVZJAXPAH-SALQQRKASA-N. The full InChI is InChI=1S/C9H12N2S2/c1-2-3-4-5-8-13(12)9-10-6-7-11-9/h3-8H,2H2,1H3,(H,10,11)/b4-3+,8-5+.
What are the key properties of [(1E,3E)-hexa-1,3-dienyl]-(1H-imidazol-2-yl)-sulfanylidene-λ4-sulfane?
[(1E,3E)-hexa-1,3-dienyl]-(1H-imidazol-2-yl)-sulfanylidene-λ4-sulfane has a molecular weight of 212.34 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-hexa-1,3-dienyl]-(1H-imidazol-2-yl)-sulfanylidene-λ4-sulfane is sourced from PubChem (CID 18723563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).