CID 11729470

C18H30P2S2Ti+2 — CID 11729470

IUPAC—
SMILESCP(C)CC[S-].CP(C)CC[S-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+4]
InChIInChI=1S/2C5H5.2C4H11PS.Ti/c2*1-2-4-5-3-1;2*1-5(2)3-4-6;/h2*1-5H;2*6H,3-4H2,1-2H3;/q;;;;+4/p-2
InChIKeyPZYXDTURSWMYGC-UHFFFAOYSA-L
MW420.39 g/mol
LogP4.59
Rot. Bonds4

About CID 11729470

CID 11729470 (PubChem CID 11729470) has the molecular formula C18H30P2S2Ti+2 and a molecular weight of 420.39 g/mol.

Molecular Properties

Compound NameCID 11729470
PubChem CID11729470
Molecular FormulaC18H30P2S2Ti+2
Molecular Weight420.39 g/mol
Exact Mass420.07
IUPAC Name—
SMILESCP(C)CC[S-].CP(C)CC[S-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+4]
InChIInChI=1S/2C5H5.2C4H11PS.Ti/c2*1-2-4-5-3-1;2*1-5(2)3-4-6;/h2*1-5H;2*6H,3-4H2,1-2H3;/q;;;;+4/p-2
InChIKeyPZYXDTURSWMYGC-UHFFFAOYSA-L
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11729470?
The IUPAC name of CID 11729470 (CID 11729470) is not available.
What is the SMILES notation for CID 11729470?
The canonical SMILES for CID 11729470 is CP(C)CC[S-].CP(C)CC[S-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+4].
What is the InChIKey of CID 11729470?
The InChIKey is PZYXDTURSWMYGC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H5.2C4H11PS.Ti/c2*1-2-4-5-3-1;2*1-5(2)3-4-6;/h2*1-5H;2*6H,3-4H2,1-2H3;/q;;;;+4/p-2.
What are the key properties of CID 11729470?
CID 11729470 has a molecular weight of 420.39 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11729470 is sourced from PubChem (CID 11729470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).