ethanol;bis(3-sulfanylpropan-1-ol);zirconium

C10H28O4S2Zr — CID 18468777

IUPACethanol;bis(3-sulfanylpropan-1-ol);zirconium
SMILESCCO.CCO.OCCCS.OCCCS.[Zr]
InChIInChI=1S/2C3H8OS.2C2H6O.Zr/c2*4-2-1-3-5;2*1-2-3;/h2*4-5H,1-3H2;2*3H,2H2,1H3;
InChIKeyLAWBZCPSLZDUMT-UHFFFAOYSA-N
MW367.69 g/mol
LogP0.59
Rot. Bonds4

About ethanol;bis(3-sulfanylpropan-1-ol);zirconium

ethanol;bis(3-sulfanylpropan-1-ol);zirconium (PubChem CID 18468777) has the molecular formula C10H28O4S2Zr and a molecular weight of 367.69 g/mol. Its IUPAC name is ethanol;bis(3-sulfanylpropan-1-ol);zirconium.

Molecular Properties

Compound Nameethanol;bis(3-sulfanylpropan-1-ol);zirconium
PubChem CID18468777
Molecular FormulaC10H28O4S2Zr
Molecular Weight367.69 g/mol
Exact Mass366.05
IUPAC Nameethanol;bis(3-sulfanylpropan-1-ol);zirconium
SMILESCCO.CCO.OCCCS.OCCCS.[Zr]
InChIInChI=1S/2C3H8OS.2C2H6O.Zr/c2*4-2-1-3-5;2*1-2-3;/h2*4-5H,1-3H2;2*3H,2H2,1H3;
InChIKeyLAWBZCPSLZDUMT-UHFFFAOYSA-N
XLogP0.59
TPSA80.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.69
LogP ≤ 50.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanol;bis(3-sulfanylpropan-1-ol);zirconium?
The IUPAC name of ethanol;bis(3-sulfanylpropan-1-ol);zirconium (CID 18468777) is ethanol;bis(3-sulfanylpropan-1-ol);zirconium.
What is the SMILES notation for ethanol;bis(3-sulfanylpropan-1-ol);zirconium?
The canonical SMILES for ethanol;bis(3-sulfanylpropan-1-ol);zirconium is CCO.CCO.OCCCS.OCCCS.[Zr].
What is the InChIKey of ethanol;bis(3-sulfanylpropan-1-ol);zirconium?
The InChIKey is LAWBZCPSLZDUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H8OS.2C2H6O.Zr/c2*4-2-1-3-5;2*1-2-3;/h2*4-5H,1-3H2;2*3H,2H2,1H3;.
What are the key properties of ethanol;bis(3-sulfanylpropan-1-ol);zirconium?
ethanol;bis(3-sulfanylpropan-1-ol);zirconium has a molecular weight of 367.69 g/mol, XLogP of 0.59, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;bis(3-sulfanylpropan-1-ol);zirconium is sourced from PubChem (CID 18468777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).