lithium 2,4,4-trimethylpentane-2-thiolate

C8H17LiS — CID 20660691

IUPAClithium 2,4,4-trimethylpentane-2-thiolate
SMILESCC(C)(C)CC(C)(C)[S-].[Li+]
InChIInChI=1S/C8H18S.Li/c1-7(2,3)6-8(4,5)9;/h9H,6H2,1-5H3;/q;+1/p-1
InChIKeyOYSFXESRSTUDSR-UHFFFAOYSA-M
MW152.23 g/mol
LogP-0.25
Rot. Bonds1

About lithium 2,4,4-trimethylpentane-2-thiolate

lithium 2,4,4-trimethylpentane-2-thiolate (PubChem CID 20660691) has the molecular formula C8H17LiS and a molecular weight of 152.23 g/mol. Its IUPAC name is lithium 2,4,4-trimethylpentane-2-thiolate.

Molecular Properties

Compound Namelithium 2,4,4-trimethylpentane-2-thiolate
PubChem CID20660691
Molecular FormulaC8H17LiS
Molecular Weight152.23 g/mol
Exact Mass152.12
IUPAC Namelithium 2,4,4-trimethylpentane-2-thiolate
SMILESCC(C)(C)CC(C)(C)[S-].[Li+]
InChIInChI=1S/C8H18S.Li/c1-7(2,3)6-8(4,5)9;/h9H,6H2,1-5H3;/q;+1/p-1
InChIKeyOYSFXESRSTUDSR-UHFFFAOYSA-M
XLogP-0.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.23
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 2,4,4-trimethylpentane-2-thiolate?
The IUPAC name of lithium 2,4,4-trimethylpentane-2-thiolate (CID 20660691) is lithium 2,4,4-trimethylpentane-2-thiolate.
What is the SMILES notation for lithium 2,4,4-trimethylpentane-2-thiolate?
The canonical SMILES for lithium 2,4,4-trimethylpentane-2-thiolate is CC(C)(C)CC(C)(C)[S-].[Li+].
What is the InChIKey of lithium 2,4,4-trimethylpentane-2-thiolate?
The InChIKey is OYSFXESRSTUDSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18S.Li/c1-7(2,3)6-8(4,5)9;/h9H,6H2,1-5H3;/q;+1/p-1.
What are the key properties of lithium 2,4,4-trimethylpentane-2-thiolate?
lithium 2,4,4-trimethylpentane-2-thiolate has a molecular weight of 152.23 g/mol, XLogP of -0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2,4,4-trimethylpentane-2-thiolate is sourced from PubChem (CID 20660691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).