lithium;bis(carbon dioxide);4-ethylsulfanylbenzaldehyde;1-(4-ethylsulfanylphenyl)propan-1-one;hydroxide;hydrate

C22H27LiO8S2 — CID 158032349

IUPAClithium;bis(carbon dioxide);4-ethylsulfanylbenzaldehyde;1-(4-ethylsulfanylphenyl)propan-1-one;hydroxide;hydrate
SMILESCCSc1ccc(C(=O)CC)cc1.CCSc1ccc(C=O)cc1.O.O=C=O.O=C=O.[Li+].[OH-]
InChIInChI=1S/C11H14OS.C9H10OS.2CO2.Li.2H2O/c1-3-11(12)9-5-7-10(8-6-9)13-4-2;1-2-11-9-5-3-8(7-10)4-6-9;2*2-1-3;;;/h5-8H,3-4H2,1-2H3;3-7H,2H2,1H3;;;;2*1H2/q;;;;+1;;/p-1
InChIKeyDMAHHZKYHJROSM-UHFFFAOYSA-M
MW490.53 g/mol
LogP0.84
Rot. Bonds7

About lithium;bis(carbon dioxide);4-ethylsulfanylbenzaldehyde;1-(4-ethylsulfanylphenyl)propan-1-one;hydroxide;hydrate

lithium;bis(carbon dioxide);4-ethylsulfanylbenzaldehyde;1-(4-ethylsulfanylphenyl)propan-1-one;hydroxide;hydrate (PubChem CID 158032349) has the molecular formula C22H27LiO8S2 and a molecular weight of 490.53 g/mol. Its IUPAC name is lithium;bis(carbon dioxide);4-ethylsulfanylbenzaldehyde;1-(4-ethylsulfanylphenyl)propan-1-one;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;bis(carbon dioxide);4-ethylsulfanylbenzaldehyde;1-(4-ethylsulfanylphenyl)propan-1-one;hydroxide;hydrate
PubChem CID158032349
Molecular FormulaC22H27LiO8S2
Molecular Weight490.53 g/mol
Exact Mass490.13
IUPAC Namelithium;bis(carbon dioxide);4-ethylsulfanylbenzaldehyde;1-(4-ethylsulfanylphenyl)propan-1-one;hydroxide;hydrate
SMILESCCSc1ccc(C(=O)CC)cc1.CCSc1ccc(C=O)cc1.O.O=C=O.O=C=O.[Li+].[OH-]
InChIInChI=1S/C11H14OS.C9H10OS.2CO2.Li.2H2O/c1-3-11(12)9-5-7-10(8-6-9)13-4-2;1-2-11-9-5-3-8(7-10)4-6-9;2*2-1-3;;;/h5-8H,3-4H2,1-2H3;3-7H,2H2,1H3;;;;2*1H2/q;;;;+1;;/p-1
InChIKeyDMAHHZKYHJROSM-UHFFFAOYSA-M
XLogP0.84
TPSA163.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze lithium;bis(carbon dioxide);4-ethylsulfanylbenzaldehyde;1-(4-ethylsulfanylphenyl)propan-1-one;hydroxide;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-ethylsulfanylphenyl)benzaldehyde
CID 1392870
2-bromo-1-(4-ethylsulfanylphenyl)ethanone
CID 12862101
1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811
1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-1-one
CID 82164528
1-(4-phenacylsulfanylphenyl)propan-1-one
CID 82164519
2-cyclopentyl-1-(4-ethylsulfanylphenyl)ethanone
CID 106848056
1-(4-ethylsulfanylphenyl)nonan-1-one
CID 106847827
1,5-bis(4-ethylsulfanylphenyl)penta-1,4-diyn-3-one
CID 143015624
4-formyl-N-methylbenzamide;1-(4-methoxyphenyl)propan-1-one
CID 123381440
4-[(4-formylphenyl)sulfanylmethyl]benzoic acid
CID 113384661
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
(E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824777

Frequently Asked Questions

What is the IUPAC name of lithium;bis(carbon dioxide);4-ethylsulfanylbenzaldehyde;1-(4-ethylsulfanylphenyl)propan-1-one;hydroxide;hydrate?
The IUPAC name of lithium;bis(carbon dioxide);4-ethylsulfanylbenzaldehyde;1-(4-ethylsulfanylphenyl)propan-1-one;hydroxide;hydrate (CID 158032349) is lithium;bis(carbon dioxide);4-ethylsulfanylbenzaldehyde;1-(4-ethylsulfanylphenyl)propan-1-one;hydroxide;hydrate.
What is the SMILES notation for lithium;bis(carbon dioxide);4-ethylsulfanylbenzaldehyde;1-(4-ethylsulfanylphenyl)propan-1-one;hydroxide;hydrate?
The canonical SMILES for lithium;bis(carbon dioxide);4-ethylsulfanylbenzaldehyde;1-(4-ethylsulfanylphenyl)propan-1-one;hydroxide;hydrate is CCSc1ccc(C(=O)CC)cc1.CCSc1ccc(C=O)cc1.O.O=C=O.O=C=O.[Li+].[OH-].
What is the InChIKey of lithium;bis(carbon dioxide);4-ethylsulfanylbenzaldehyde;1-(4-ethylsulfanylphenyl)propan-1-one;hydroxide;hydrate?
The InChIKey is DMAHHZKYHJROSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14OS.C9H10OS.2CO2.Li.2H2O/c1-3-11(12)9-5-7-10(8-6-9)13-4-2;1-2-11-9-5-3-8(7-10)4-6-9;2*2-1-3;;;/h5-8H,3-4H2,1-2H3;3-7H,2H2,1H3;;;;2*1H2/q;;;;+1;;/p-1.
What are the key properties of lithium;bis(carbon dioxide);4-ethylsulfanylbenzaldehyde;1-(4-ethylsulfanylphenyl)propan-1-one;hydroxide;hydrate?
lithium;bis(carbon dioxide);4-ethylsulfanylbenzaldehyde;1-(4-ethylsulfanylphenyl)propan-1-one;hydroxide;hydrate has a molecular weight of 490.53 g/mol, XLogP of 0.84, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;bis(carbon dioxide);4-ethylsulfanylbenzaldehyde;1-(4-ethylsulfanylphenyl)propan-1-one;hydroxide;hydrate is sourced from PubChem (CID 158032349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).