lithium methylsulfanylbenzene

C7H7LiS — CID 11815874

IUPAClithium methylsulfanylbenzene
SMILESCSc1cc[c-]cc1.[Li+]
InChIInChI=1S/C7H7S.Li/c1-8-7-5-3-2-4-6-7;/h3-6H,1H3;/q-1;+1
InChIKeyMSPJAMCLVRVJPJ-UHFFFAOYSA-N
MW130.14 g/mol
LogP-0.79
Rot. Bonds1

About lithium methylsulfanylbenzene

lithium methylsulfanylbenzene (PubChem CID 11815874) has the molecular formula C7H7LiS and a molecular weight of 130.14 g/mol. Its IUPAC name is lithium methylsulfanylbenzene.

Molecular Properties

Compound Namelithium methylsulfanylbenzene
PubChem CID11815874
Molecular FormulaC7H7LiS
Molecular Weight130.14 g/mol
Exact Mass130.04
IUPAC Namelithium methylsulfanylbenzene
SMILESCSc1cc[c-]cc1.[Li+]
InChIInChI=1S/C7H7S.Li/c1-8-7-5-3-2-4-6-7;/h3-6H,1H3;/q-1;+1
InChIKeyMSPJAMCLVRVJPJ-UHFFFAOYSA-N
XLogP-0.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium methylsulfanylbenzene?
The IUPAC name of lithium methylsulfanylbenzene (CID 11815874) is lithium methylsulfanylbenzene.
What is the SMILES notation for lithium methylsulfanylbenzene?
The canonical SMILES for lithium methylsulfanylbenzene is CSc1cc[c-]cc1.[Li+].
What is the InChIKey of lithium methylsulfanylbenzene?
The InChIKey is MSPJAMCLVRVJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7S.Li/c1-8-7-5-3-2-4-6-7;/h3-6H,1H3;/q-1;+1.
What are the key properties of lithium methylsulfanylbenzene?
lithium methylsulfanylbenzene has a molecular weight of 130.14 g/mol, XLogP of -0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium methylsulfanylbenzene is sourced from PubChem (CID 11815874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).