lithium;1-methoxy-2-methylpentane;3-methoxy-2-methylpropane-1-thiolate

C12H27LiO2S — CID 158258669

IUPAClithium;1-methoxy-2-methylpentane;3-methoxy-2-methylpropane-1-thiolate
SMILESCCCC(C)COC.COCC(C)C[S-].[Li+]
InChIInChI=1S/C7H16O.C5H12OS.Li/c1-4-5-7(2)6-8-3;1-5(4-7)3-6-2;/h7H,4-6H2,1-3H3;5,7H,3-4H2,1-2H3;/q;;+1/p-1
InChIKeyGHPHCXMOLOHTHV-UHFFFAOYSA-M
MW242.35 g/mol
LogP-0.11
Rot. Bonds7

About lithium;1-methoxy-2-methylpentane;3-methoxy-2-methylpropane-1-thiolate

lithium;1-methoxy-2-methylpentane;3-methoxy-2-methylpropane-1-thiolate (PubChem CID 158258669) has the molecular formula C12H27LiO2S and a molecular weight of 242.35 g/mol. Its IUPAC name is lithium;1-methoxy-2-methylpentane;3-methoxy-2-methylpropane-1-thiolate.

Molecular Properties

Compound Namelithium;1-methoxy-2-methylpentane;3-methoxy-2-methylpropane-1-thiolate
PubChem CID158258669
Molecular FormulaC12H27LiO2S
Molecular Weight242.35 g/mol
Exact Mass242.19
IUPAC Namelithium;1-methoxy-2-methylpentane;3-methoxy-2-methylpropane-1-thiolate
SMILESCCCC(C)COC.COCC(C)C[S-].[Li+]
InChIInChI=1S/C7H16O.C5H12OS.Li/c1-4-5-7(2)6-8-3;1-5(4-7)3-6-2;/h7H,4-6H2,1-3H3;5,7H,3-4H2,1-2H3;/q;;+1/p-1
InChIKeyGHPHCXMOLOHTHV-UHFFFAOYSA-M
XLogP-0.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 91752253
1-methoxy-N,2,6-trimethylnonan-4-amine
CID 105138093
1-methoxy-2,22-dimethyltetracosane
CID 86173032
4-ethoxy-1-methoxy-2-methylbutane
CID 102175642
1-methoxy-5-methyloctan-2-ol
CID 62320776
(3S)-4-methoxy-3-methylbutan-1-ol
CID 87593216
2-methylpentyl hypofluorite
CID 164530616
4-bromo-1-methoxy-2-methylbutane
CID 115625046
bis(2-methylpentoxy)-oxophosphanium
CID 20836442
4-methylheptane
CID 91413347

Frequently Asked Questions

What is the IUPAC name of lithium;1-methoxy-2-methylpentane;3-methoxy-2-methylpropane-1-thiolate?
The IUPAC name of lithium;1-methoxy-2-methylpentane;3-methoxy-2-methylpropane-1-thiolate (CID 158258669) is lithium;1-methoxy-2-methylpentane;3-methoxy-2-methylpropane-1-thiolate.
What is the SMILES notation for lithium;1-methoxy-2-methylpentane;3-methoxy-2-methylpropane-1-thiolate?
The canonical SMILES for lithium;1-methoxy-2-methylpentane;3-methoxy-2-methylpropane-1-thiolate is CCCC(C)COC.COCC(C)C[S-].[Li+].
What is the InChIKey of lithium;1-methoxy-2-methylpentane;3-methoxy-2-methylpropane-1-thiolate?
The InChIKey is GHPHCXMOLOHTHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16O.C5H12OS.Li/c1-4-5-7(2)6-8-3;1-5(4-7)3-6-2;/h7H,4-6H2,1-3H3;5,7H,3-4H2,1-2H3;/q;;+1/p-1.
What are the key properties of lithium;1-methoxy-2-methylpentane;3-methoxy-2-methylpropane-1-thiolate?
lithium;1-methoxy-2-methylpentane;3-methoxy-2-methylpropane-1-thiolate has a molecular weight of 242.35 g/mol, XLogP of -0.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-methoxy-2-methylpentane;3-methoxy-2-methylpropane-1-thiolate is sourced from PubChem (CID 158258669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).