lithium 1-(isocyanomethylsulfonyl)-4-methylbenzene

C9H8LiNO2S — CID 10035699

IUPAClithium 1-(isocyanomethylsulfonyl)-4-methylbenzene
SMILES[C-]#[N+][CH-]S(=O)(=O)c1ccc(C)cc1.[Li+]
InChIInChI=1S/C9H8NO2S.Li/c1-8-3-5-9(6-4-8)13(11,12)7-10-2;/h3-7H,1H3;/q-1;+1
InChIKeyHWLCALHXWMSHFC-UHFFFAOYSA-N
MW201.18 g/mol
LogP-1.19
Rot. Bonds2

About lithium 1-(isocyanomethylsulfonyl)-4-methylbenzene

lithium 1-(isocyanomethylsulfonyl)-4-methylbenzene (PubChem CID 10035699) has the molecular formula C9H8LiNO2S and a molecular weight of 201.18 g/mol. Its IUPAC name is lithium 1-(isocyanomethylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Namelithium 1-(isocyanomethylsulfonyl)-4-methylbenzene
PubChem CID10035699
Molecular FormulaC9H8LiNO2S
Molecular Weight201.18 g/mol
Exact Mass201.04
IUPAC Namelithium 1-(isocyanomethylsulfonyl)-4-methylbenzene
SMILES[C-]#[N+][CH-]S(=O)(=O)c1ccc(C)cc1.[Li+]
InChIInChI=1S/C9H8NO2S.Li/c1-8-3-5-9(6-4-8)13(11,12)7-10-2;/h3-7H,1H3;/q-1;+1
InChIKeyHWLCALHXWMSHFC-UHFFFAOYSA-N
XLogP-1.19
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Diiodomethyl p-tolyl sulfone
CID 62738
Tosylmethyl isocyanide
CID 161915
(2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile
CID 5353431
Benzenesulfonamide, N,N,4-trimethyl-
CID 11743
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
p-Tolyl methyl sulfone
CID 18521
Tosylacetonitrile
CID 79776
Methyl 4-methylphenylsulfoxide
CID 136743
4-(Methylsulfonyl)benzonitrile
CID 519981
1-Chloromethanesulfonyl-4-methylbenzene
CID 562845

Frequently Asked Questions

What is the IUPAC name of lithium 1-(isocyanomethylsulfonyl)-4-methylbenzene?
The IUPAC name of lithium 1-(isocyanomethylsulfonyl)-4-methylbenzene (CID 10035699) is lithium 1-(isocyanomethylsulfonyl)-4-methylbenzene.
What is the SMILES notation for lithium 1-(isocyanomethylsulfonyl)-4-methylbenzene?
The canonical SMILES for lithium 1-(isocyanomethylsulfonyl)-4-methylbenzene is [C-]#[N+][CH-]S(=O)(=O)c1ccc(C)cc1.[Li+].
What is the InChIKey of lithium 1-(isocyanomethylsulfonyl)-4-methylbenzene?
The InChIKey is HWLCALHXWMSHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8NO2S.Li/c1-8-3-5-9(6-4-8)13(11,12)7-10-2;/h3-7H,1H3;/q-1;+1.
What are the key properties of lithium 1-(isocyanomethylsulfonyl)-4-methylbenzene?
lithium 1-(isocyanomethylsulfonyl)-4-methylbenzene has a molecular weight of 201.18 g/mol, XLogP of -1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-(isocyanomethylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 10035699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).