lithium 3,3-dimethylbut-1-yne-1-thiolate

C6H9LiS — CID 23689751

IUPAClithium 3,3-dimethylbut-1-yne-1-thiolate
SMILESCC(C)(C)C#C[S-].[Li+]
InChIInChI=1S/C6H10S.Li/c1-6(2,3)4-5-7;/h7H,1-3H3;/q;+1/p-1
InChIKeyUAALCKGKQOLORX-UHFFFAOYSA-M
MW120.15 g/mol
LogP-1.46
Rot. Bonds

About lithium 3,3-dimethylbut-1-yne-1-thiolate

lithium 3,3-dimethylbut-1-yne-1-thiolate (PubChem CID 23689751) has the molecular formula C6H9LiS and a molecular weight of 120.15 g/mol. Its IUPAC name is lithium 3,3-dimethylbut-1-yne-1-thiolate.

Molecular Properties

Compound Namelithium 3,3-dimethylbut-1-yne-1-thiolate
PubChem CID23689751
Molecular FormulaC6H9LiS
Molecular Weight120.15 g/mol
Exact Mass120.06
IUPAC Namelithium 3,3-dimethylbut-1-yne-1-thiolate
SMILESCC(C)(C)C#C[S-].[Li+]
InChIInChI=1S/C6H10S.Li/c1-6(2,3)4-5-7;/h7H,1-3H3;/q;+1/p-1
InChIKeyUAALCKGKQOLORX-UHFFFAOYSA-M
XLogP-1.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 5-1.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

potassium 3,3-dimethylbut-1-yne-1-thiolate
CID 23668934
1-chloro-3,3-dimethylbut-1-yne
CID 11423579
dilithium;2-methanidyl-2-methylpropane
CID 14120101
lithium 2-methanidyl-2-methylpropane
CID 10898631
3,3-dimethylbut-1-ynyl(trimethyl)stannane
CID 11791427
2,2,17,17-tetramethyloctadeca-5,9,13-trien-3,7,11,15-tetrayne
CID 71332867
4,4-dimethylpent-2-ynylsilane
CID 174378257
4,4-dimethylpent-2-yne-1-thiol
CID 57065051
tert-butyl-(3,3-dimethylbut-1-ynyl)-dimethylsilane
CID 86138061
4,4-dimethylpent-2-yn-1-amine
CID 55281321
1,2,3,4,5,6-hexakis(5,5-dimethylhexa-1,3-diynyl)benzene
CID 15047165
3,6,6-trimethylhept-4-yn-3-ol
CID 59856304

Frequently Asked Questions

What is the IUPAC name of lithium 3,3-dimethylbut-1-yne-1-thiolate?
The IUPAC name of lithium 3,3-dimethylbut-1-yne-1-thiolate (CID 23689751) is lithium 3,3-dimethylbut-1-yne-1-thiolate.
What is the SMILES notation for lithium 3,3-dimethylbut-1-yne-1-thiolate?
The canonical SMILES for lithium 3,3-dimethylbut-1-yne-1-thiolate is CC(C)(C)C#C[S-].[Li+].
What is the InChIKey of lithium 3,3-dimethylbut-1-yne-1-thiolate?
The InChIKey is UAALCKGKQOLORX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10S.Li/c1-6(2,3)4-5-7;/h7H,1-3H3;/q;+1/p-1.
What are the key properties of lithium 3,3-dimethylbut-1-yne-1-thiolate?
lithium 3,3-dimethylbut-1-yne-1-thiolate has a molecular weight of 120.15 g/mol, XLogP of -1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3,3-dimethylbut-1-yne-1-thiolate is sourced from PubChem (CID 23689751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).