chlorozinc(1+);3-octyl-2H-thiophen-2-ide

C12H19ClSZn — CID 58807315

IUPACchlorozinc(1+);3-octyl-2H-thiophen-2-ide
SMILESCCCCCCCCc1[c-]scc1.Cl[Zn+]
InChIInChI=1S/C12H19S.ClH.Zn/c1-2-3-4-5-6-7-8-12-9-10-13-11-12;;/h9-10H,2-8H2,1H3;1H;/q-1;;+2/p-1
InChIKeyJOAARIGBZDHRCQ-UHFFFAOYSA-M
MW296.19 g/mol
LogP5.14
Rot. Bonds7

About chlorozinc(1+);3-octyl-2H-thiophen-2-ide

chlorozinc(1+);3-octyl-2H-thiophen-2-ide (PubChem CID 58807315) has the molecular formula C12H19ClSZn and a molecular weight of 296.19 g/mol. Its IUPAC name is chlorozinc(1+);3-octyl-2H-thiophen-2-ide.

Molecular Properties

Compound Namechlorozinc(1+);3-octyl-2H-thiophen-2-ide
PubChem CID58807315
Molecular FormulaC12H19ClSZn
Molecular Weight296.19 g/mol
Exact Mass294.02
IUPAC Namechlorozinc(1+);3-octyl-2H-thiophen-2-ide
SMILESCCCCCCCCc1[c-]scc1.Cl[Zn+]
InChIInChI=1S/C12H19S.ClH.Zn/c1-2-3-4-5-6-7-8-12-9-10-13-11-12;;/h9-10H,2-8H2,1H3;1H;/q-1;;+2/p-1
InChIKeyJOAARIGBZDHRCQ-UHFFFAOYSA-M
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.19
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chlorozinc(1+);3-octyl-2H-thiophen-2-ide?
The IUPAC name of chlorozinc(1+);3-octyl-2H-thiophen-2-ide (CID 58807315) is chlorozinc(1+);3-octyl-2H-thiophen-2-ide.
What is the SMILES notation for chlorozinc(1+);3-octyl-2H-thiophen-2-ide?
The canonical SMILES for chlorozinc(1+);3-octyl-2H-thiophen-2-ide is CCCCCCCCc1[c-]scc1.Cl[Zn+].
What is the InChIKey of chlorozinc(1+);3-octyl-2H-thiophen-2-ide?
The InChIKey is JOAARIGBZDHRCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19S.ClH.Zn/c1-2-3-4-5-6-7-8-12-9-10-13-11-12;;/h9-10H,2-8H2,1H3;1H;/q-1;;+2/p-1.
What are the key properties of chlorozinc(1+);3-octyl-2H-thiophen-2-ide?
chlorozinc(1+);3-octyl-2H-thiophen-2-ide has a molecular weight of 296.19 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chlorozinc(1+);3-octyl-2H-thiophen-2-ide is sourced from PubChem (CID 58807315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).