lithium ethylsulfanylmethylbenzene

C9H11LiS — CID 14939640

IUPAClithium ethylsulfanylmethylbenzene
SMILESCCSCc1[c-]cccc1.[Li+]
InChIInChI=1S/C9H11S.Li/c1-2-10-8-9-6-4-3-5-7-9;/h3-6H,2,8H2,1H3;/q-1;+1
InChIKeyXEFNJMVCQLXMSA-UHFFFAOYSA-N
MW158.19 g/mol
LogP-0.26
Rot. Bonds3

About lithium ethylsulfanylmethylbenzene

lithium ethylsulfanylmethylbenzene (PubChem CID 14939640) has the molecular formula C9H11LiS and a molecular weight of 158.19 g/mol. Its IUPAC name is lithium ethylsulfanylmethylbenzene.

Molecular Properties

Compound Namelithium ethylsulfanylmethylbenzene
PubChem CID14939640
Molecular FormulaC9H11LiS
Molecular Weight158.19 g/mol
Exact Mass158.07
IUPAC Namelithium ethylsulfanylmethylbenzene
SMILESCCSCc1[c-]cccc1.[Li+]
InChIInChI=1S/C9H11S.Li/c1-2-10-8-9-6-4-3-5-7-9;/h3-6H,2,8H2,1H3;/q-1;+1
InChIKeyXEFNJMVCQLXMSA-UHFFFAOYSA-N
XLogP-0.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.19
LogP ≤ 5-0.26
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

4-methyl-3,6-dihydro-2H-thiopyran
CID 12282558
4-(Cyclopenta-2,4-dien-1-ylidene)thiane
CID 12926918
6-ethyl-2H-thiopyran
CID 19737637
Methylcyclopenta[b]thiophene
CID 21095561
dimethyl-2H-thiopyran
CID 129890696
7-Fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 70967274
3-Fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 139457690
(3Z)-3-[(2E)-2-fluoro-3-methylpenta-2,4-dienylidene]-5-methylthiophene
CID 163415117
3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine
CID 170063910
1-Fluoro-2-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 171806626
Ethylfurfuryl sulfide
CID 528326
5-methyl-3,6-dihydro-2H-thiopyran
CID 640542

Frequently Asked Questions

What is the IUPAC name of lithium ethylsulfanylmethylbenzene?
The IUPAC name of lithium ethylsulfanylmethylbenzene (CID 14939640) is lithium ethylsulfanylmethylbenzene.
What is the SMILES notation for lithium ethylsulfanylmethylbenzene?
The canonical SMILES for lithium ethylsulfanylmethylbenzene is CCSCc1[c-]cccc1.[Li+].
What is the InChIKey of lithium ethylsulfanylmethylbenzene?
The InChIKey is XEFNJMVCQLXMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11S.Li/c1-2-10-8-9-6-4-3-5-7-9;/h3-6H,2,8H2,1H3;/q-1;+1.
What are the key properties of lithium ethylsulfanylmethylbenzene?
lithium ethylsulfanylmethylbenzene has a molecular weight of 158.19 g/mol, XLogP of -0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium ethylsulfanylmethylbenzene is sourced from PubChem (CID 14939640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).