hexane-1-thiolate;titanium(4+)

C6H13STi+3 — CID 172788894

IUPAChexane-1-thiolate;titanium(4+)
SMILESCCCCCC[S-].[Ti+4]
InChIInChI=1S/C6H14S.Ti/c1-2-3-4-5-6-7;/h7H,2-6H2,1H3;/q;+4/p-1
InChIKeyPHBRMPOGVQEMHB-UHFFFAOYSA-M
MW165.10 g/mol
LogP2.11
Rot. Bonds4

About hexane-1-thiolate;titanium(4+)

hexane-1-thiolate;titanium(4+) (PubChem CID 172788894) has the molecular formula C6H13STi+3 and a molecular weight of 165.10 g/mol. Its IUPAC name is hexane-1-thiolate;titanium(4+).

Molecular Properties

Compound Namehexane-1-thiolate;titanium(4+)
PubChem CID172788894
Molecular FormulaC6H13STi+3
Molecular Weight165.10 g/mol
Exact Mass165.02
IUPAC Namehexane-1-thiolate;titanium(4+)
SMILESCCCCCC[S-].[Ti+4]
InChIInChI=1S/C6H14S.Ti/c1-2-3-4-5-6-7;/h7H,2-6H2,1H3;/q;+4/p-1
InChIKeyPHBRMPOGVQEMHB-UHFFFAOYSA-M
XLogP2.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.10
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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CID 102062479
silver hexadecane-1-thiolate
CID 100970430
silver octadecane-1-thiolate
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CID 173438464
CID 173438464
potassium octane-1-thiolate
CID 23682502
gold(1+);tetradecane-1-thiolate
CID 118692951
manganese(2+);bis(octane-1-thiolate)
CID 88657665
bis(decane-1-thiolate);dimethyltin(2+)
CID 21453567
mercury(2+);pentane-1-thiolate;iodide
CID 101041651
CID 134927802
CID 134927802
dioctyltin(2+);bis(octane-1-thiolate)
CID 23177277
tetrakis(butane-1-thiolate);tin(4+)
CID 102601027

Frequently Asked Questions

What is the IUPAC name of hexane-1-thiolate;titanium(4+)?
The IUPAC name of hexane-1-thiolate;titanium(4+) (CID 172788894) is hexane-1-thiolate;titanium(4+).
What is the SMILES notation for hexane-1-thiolate;titanium(4+)?
The canonical SMILES for hexane-1-thiolate;titanium(4+) is CCCCCC[S-].[Ti+4].
What is the InChIKey of hexane-1-thiolate;titanium(4+)?
The InChIKey is PHBRMPOGVQEMHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14S.Ti/c1-2-3-4-5-6-7;/h7H,2-6H2,1H3;/q;+4/p-1.
What are the key properties of hexane-1-thiolate;titanium(4+)?
hexane-1-thiolate;titanium(4+) has a molecular weight of 165.10 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1-thiolate;titanium(4+) is sourced from PubChem (CID 172788894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).