CID 134927802

C20H32S2Ti — CID 134927802

IUPAC—
SMILESCCCCC[S-].CCCCC[S-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+2]
InChIInChI=1S/2C5H12S.2C5H5.Ti/c2*1-2-3-4-5-6;2*1-2-4-5-3-1;/h2*6H,2-5H2,1H3;2*1-5H;/q;;;;+2/p-2
InChIKeyPXABUOLACAAHKI-UHFFFAOYSA-L
MW384.48 g/mol
LogP5.49
Rot. Bonds6

About CID 134927802

CID 134927802 (PubChem CID 134927802) has the molecular formula C20H32S2Ti and a molecular weight of 384.48 g/mol.

Molecular Properties

Compound NameCID 134927802
PubChem CID134927802
Molecular FormulaC20H32S2Ti
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name—
SMILESCCCCC[S-].CCCCC[S-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+2]
InChIInChI=1S/2C5H12S.2C5H5.Ti/c2*1-2-3-4-5-6;2*1-2-4-5-3-1;/h2*6H,2-5H2,1H3;2*1-5H;/q;;;;+2/p-2
InChIKeyPXABUOLACAAHKI-UHFFFAOYSA-L
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

docosane-1-thiolate
CID 102062479
silver hexadecane-1-thiolate
CID 100970430
silver octadecane-1-thiolate
CID 22348633
CID 173438464
CID 173438464
potassium octane-1-thiolate
CID 23682502
hexane-1-thiolate;titanium(4+)
CID 172788894
gold(1+);tetradecane-1-thiolate
CID 118692951
manganese(2+);bis(octane-1-thiolate)
CID 88657665
mercury(2+);pentane-1-thiolate;iodide
CID 101041651
bis(decane-1-thiolate);dimethyltin(2+)
CID 21453567
tetrakis(butane-1-thiolate);tin(4+)
CID 102601027
dioctyltin(2+);bis(octane-1-thiolate)
CID 23177277

Frequently Asked Questions

What is the IUPAC name of CID 134927802?
The IUPAC name of CID 134927802 (CID 134927802) is not available.
What is the SMILES notation for CID 134927802?
The canonical SMILES for CID 134927802 is CCCCC[S-].CCCCC[S-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+2].
What is the InChIKey of CID 134927802?
The InChIKey is PXABUOLACAAHKI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H12S.2C5H5.Ti/c2*1-2-3-4-5-6;2*1-2-4-5-3-1;/h2*6H,2-5H2,1H3;2*1-5H;/q;;;;+2/p-2.
What are the key properties of CID 134927802?
CID 134927802 has a molecular weight of 384.48 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134927802 is sourced from PubChem (CID 134927802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).