lithium methylsulfanylmethylbenzene

C8H9LiS — CID 138967611

IUPAClithium methylsulfanylmethylbenzene
SMILESCSCc1[c-]cccc1.[Li+]
InChIInChI=1S/C8H9S.Li/c1-9-7-8-5-3-2-4-6-8;/h2-5H,7H2,1H3;/q-1;+1
InChIKeyZPECVVCBOZUTJP-UHFFFAOYSA-N
MW144.17 g/mol
LogP-0.65
Rot. Bonds2

About lithium methylsulfanylmethylbenzene

lithium methylsulfanylmethylbenzene (PubChem CID 138967611) has the molecular formula C8H9LiS and a molecular weight of 144.17 g/mol. Its IUPAC name is lithium methylsulfanylmethylbenzene.

Molecular Properties

Compound Namelithium methylsulfanylmethylbenzene
PubChem CID138967611
Molecular FormulaC8H9LiS
Molecular Weight144.17 g/mol
Exact Mass144.06
IUPAC Namelithium methylsulfanylmethylbenzene
SMILESCSCc1[c-]cccc1.[Li+]
InChIInChI=1S/C8H9S.Li/c1-9-7-8-5-3-2-4-6-8;/h2-5H,7H2,1H3;/q-1;+1
InChIKeyZPECVVCBOZUTJP-UHFFFAOYSA-N
XLogP-0.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.65
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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Related Compounds

2-methyl-(2H)-thiapyran
CID 527054
4-methyl-2H-thiopyran
CID 18974596
6-ethyl-2H-thiopyran
CID 19737637
Cyclohexa[b]thiopyran
CID 57195514
dimethyl-2H-thiopyran
CID 129890696
1-Fluoro-2-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 171806626
2-ethyl-2H-thiopyran
CID 527052
2-Propyl-2H-thiapyrane
CID 527055
Ethylfurfuryl sulfide
CID 528326
(2R)-2-methyl-2H-thiopyran
CID 148854716
3,5-Dimethylthiopyran-2-thione
CID 12522198
Lithium ethylsulfanylmethylbenzene
CID 14939640

Frequently Asked Questions

What is the IUPAC name of lithium methylsulfanylmethylbenzene?
The IUPAC name of lithium methylsulfanylmethylbenzene (CID 138967611) is lithium methylsulfanylmethylbenzene.
What is the SMILES notation for lithium methylsulfanylmethylbenzene?
The canonical SMILES for lithium methylsulfanylmethylbenzene is CSCc1[c-]cccc1.[Li+].
What is the InChIKey of lithium methylsulfanylmethylbenzene?
The InChIKey is ZPECVVCBOZUTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9S.Li/c1-9-7-8-5-3-2-4-6-8;/h2-5H,7H2,1H3;/q-1;+1.
What are the key properties of lithium methylsulfanylmethylbenzene?
lithium methylsulfanylmethylbenzene has a molecular weight of 144.17 g/mol, XLogP of -0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium methylsulfanylmethylbenzene is sourced from PubChem (CID 138967611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).