lithium (3S)-3,6-dimethyl-3,5-dihydro-2H-1-benzofuran-5-ide

C10H11LiO — CID 134943604

IUPAClithium (3S)-3,6-dimethyl-3,5-dihydro-2H-1-benzofuran-5-ide
SMILESCc1[c-]cc2c(c1)OC[C@H]2C.[Li+]
InChIInChI=1S/C10H11O.Li/c1-7-3-4-9-8(2)6-11-10(9)5-7;/h4-5,8H,6H2,1-2H3;/q-1;+1/t8-;/m1./s1
InChIKeyIJAYTFFNDFGFFI-DDWIOCJRSA-N
MW154.14 g/mol
LogP-0.70
Rot. Bonds

About lithium (3S)-3,6-dimethyl-3,5-dihydro-2H-1-benzofuran-5-ide

lithium (3S)-3,6-dimethyl-3,5-dihydro-2H-1-benzofuran-5-ide (PubChem CID 134943604) has the molecular formula C10H11LiO and a molecular weight of 154.14 g/mol. Its IUPAC name is lithium (3S)-3,6-dimethyl-3,5-dihydro-2H-1-benzofuran-5-ide.

Molecular Properties

Compound Namelithium (3S)-3,6-dimethyl-3,5-dihydro-2H-1-benzofuran-5-ide
PubChem CID134943604
Molecular FormulaC10H11LiO
Molecular Weight154.14 g/mol
Exact Mass154.10
IUPAC Namelithium (3S)-3,6-dimethyl-3,5-dihydro-2H-1-benzofuran-5-ide
SMILESCc1[c-]cc2c(c1)OC[C@H]2C.[Li+]
InChIInChI=1S/C10H11O.Li/c1-7-3-4-9-8(2)6-11-10(9)5-7;/h4-5,8H,6H2,1-2H3;/q-1;+1/t8-;/m1./s1
InChIKeyIJAYTFFNDFGFFI-DDWIOCJRSA-N
XLogP-0.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.14
LogP ≤ 5-0.70
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

Cyclopentabenzofuran
CID 87131369
Indeno[5,6-b]furan
CID 129845500
(2R)-5-fluoro-2,6-dimethyl-2,3,5,6-tetrahydro-1-benzofuran
CID 137417414
(4R)-6-ethenyl-4-methyl-3,4-dihydro-2H-pyran
CID 24827229
(3aS,7aR)-3a,7a-dihydro-1-benzofuran
CID 123323212
(3aR,7aS)-3a,7a-dihydro-1-benzofuran
CID 134915717
(3aR,7aR)-3a,7a-dihydro-1-benzofuran
CID 134988298
lithium 7-methoxy-1H-2-benzofuran-1-ide
CID 138971374
lithium 4-methoxy-1H-2-benzofuran-1-ide
CID 138973528
Lithium 2,3-dihydro-1-benzofuran-5-ide
CID 71374665
3-(1'-Methylbutylidene)-4,5-dihydrophthalide
CID 6428797
3n-Valeryl-4,5-dihydrophthalide
CID 6428798

Frequently Asked Questions

What is the IUPAC name of lithium (3S)-3,6-dimethyl-3,5-dihydro-2H-1-benzofuran-5-ide?
The IUPAC name of lithium (3S)-3,6-dimethyl-3,5-dihydro-2H-1-benzofuran-5-ide (CID 134943604) is lithium (3S)-3,6-dimethyl-3,5-dihydro-2H-1-benzofuran-5-ide.
What is the SMILES notation for lithium (3S)-3,6-dimethyl-3,5-dihydro-2H-1-benzofuran-5-ide?
The canonical SMILES for lithium (3S)-3,6-dimethyl-3,5-dihydro-2H-1-benzofuran-5-ide is Cc1[c-]cc2c(c1)OC[C@H]2C.[Li+].
What is the InChIKey of lithium (3S)-3,6-dimethyl-3,5-dihydro-2H-1-benzofuran-5-ide?
The InChIKey is IJAYTFFNDFGFFI-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H11O.Li/c1-7-3-4-9-8(2)6-11-10(9)5-7;/h4-5,8H,6H2,1-2H3;/q-1;+1/t8-;/m1./s1.
What are the key properties of lithium (3S)-3,6-dimethyl-3,5-dihydro-2H-1-benzofuran-5-ide?
lithium (3S)-3,6-dimethyl-3,5-dihydro-2H-1-benzofuran-5-ide has a molecular weight of 154.14 g/mol, XLogP of -0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (3S)-3,6-dimethyl-3,5-dihydro-2H-1-benzofuran-5-ide is sourced from PubChem (CID 134943604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).