lithium 4-bromocyclohexane-1-thiolate

C6H10BrLiS — CID 23688002

IUPAClithium 4-bromocyclohexane-1-thiolate
SMILES[Li+].[S-]C1CCC(Br)CC1
InChIInChI=1S/C6H11BrS.Li/c7-5-1-3-6(8)4-2-5;/h5-6,8H,1-4H2;/q;+1/p-1
InChIKeyJSJLOPLGKHLLHO-UHFFFAOYSA-M
MW201.06 g/mol
LogP-0.76
Rot. Bonds

About lithium 4-bromocyclohexane-1-thiolate

lithium 4-bromocyclohexane-1-thiolate (PubChem CID 23688002) has the molecular formula C6H10BrLiS and a molecular weight of 201.06 g/mol. Its IUPAC name is lithium 4-bromocyclohexane-1-thiolate.

Molecular Properties

Compound Namelithium 4-bromocyclohexane-1-thiolate
PubChem CID23688002
Molecular FormulaC6H10BrLiS
Molecular Weight201.06 g/mol
Exact Mass199.98
IUPAC Namelithium 4-bromocyclohexane-1-thiolate
SMILES[Li+].[S-]C1CCC(Br)CC1
InChIInChI=1S/C6H11BrS.Li/c7-5-1-3-6(8)4-2-5;/h5-6,8H,1-4H2;/q;+1/p-1
InChIKeyJSJLOPLGKHLLHO-UHFFFAOYSA-M
XLogP-0.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.06
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 4-bromocyclohexane-1-thiolate?
The IUPAC name of lithium 4-bromocyclohexane-1-thiolate (CID 23688002) is lithium 4-bromocyclohexane-1-thiolate.
What is the SMILES notation for lithium 4-bromocyclohexane-1-thiolate?
The canonical SMILES for lithium 4-bromocyclohexane-1-thiolate is [Li+].[S-]C1CCC(Br)CC1.
What is the InChIKey of lithium 4-bromocyclohexane-1-thiolate?
The InChIKey is JSJLOPLGKHLLHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11BrS.Li/c7-5-1-3-6(8)4-2-5;/h5-6,8H,1-4H2;/q;+1/p-1.
What are the key properties of lithium 4-bromocyclohexane-1-thiolate?
lithium 4-bromocyclohexane-1-thiolate has a molecular weight of 201.06 g/mol, XLogP of -0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-bromocyclohexane-1-thiolate is sourced from PubChem (CID 23688002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).