5-(isocyanomethylsulfonyl)-2,5-dimethylcyclohexa-1,3-diene

C10H13NO2S — CID 131743944

IUPAC5-(isocyanomethylsulfonyl)-2,5-dimethylcyclohexa-1,3-diene
SMILES[C-]#[N+]CS(=O)(=O)C1(C)C=CC(C)=CC1
InChIInChI=1S/C10H13NO2S/c1-9-4-6-10(2,7-5-9)14(12,13)8-11-3/h4-6H,7-8H2,1-2H3
InChIKeyLQATYXMYQNMAOB-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.94
Rot. Bonds2

About 5-(isocyanomethylsulfonyl)-2,5-dimethylcyclohexa-1,3-diene

5-(isocyanomethylsulfonyl)-2,5-dimethylcyclohexa-1,3-diene (PubChem CID 131743944) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 5-(isocyanomethylsulfonyl)-2,5-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(isocyanomethylsulfonyl)-2,5-dimethylcyclohexa-1,3-diene
PubChem CID131743944
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name5-(isocyanomethylsulfonyl)-2,5-dimethylcyclohexa-1,3-diene
SMILES[C-]#[N+]CS(=O)(=O)C1(C)C=CC(C)=CC1
InChIInChI=1S/C10H13NO2S/c1-9-4-6-10(2,7-5-9)14(12,13)8-11-3/h4-6H,7-8H2,1-2H3
InChIKeyLQATYXMYQNMAOB-UHFFFAOYSA-N
XLogP1.94
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.94
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

strontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate)
CID 139842170
1,4-dimethyl-N,N-bis(prop-2-enyl)cyclohexa-2,4-diene-1-sulfonamide
CID 139681155
1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid;2-(2-hydroxyethylamino)ethanol
CID 161301582
1-dodecyl-4-methylcyclohexa-2,4-diene-1-sulfonamide
CID 156694339
bis(1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)methanone
CID 175474190
2,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 134426503
4-methyl-1-propan-2-ylcyclohexa-2,4-dien-1-amine
CID 141009789
(1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium
CID 141041567
3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-amine
CID 70410702
2-methyl-5,5-bis(methylsulfanyl)cyclohexa-1,3-diene
CID 18710896
8-methylspiro[4.5]deca-7,9-diene
CID 123168387
1-cyclohexylsulfonyl-4-methylcyclohexa-2,4-dien-1-ol
CID 176894654

Frequently Asked Questions

What is the IUPAC name of 5-(isocyanomethylsulfonyl)-2,5-dimethylcyclohexa-1,3-diene?
The IUPAC name of 5-(isocyanomethylsulfonyl)-2,5-dimethylcyclohexa-1,3-diene (CID 131743944) is 5-(isocyanomethylsulfonyl)-2,5-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(isocyanomethylsulfonyl)-2,5-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 5-(isocyanomethylsulfonyl)-2,5-dimethylcyclohexa-1,3-diene is [C-]#[N+]CS(=O)(=O)C1(C)C=CC(C)=CC1.
What is the InChIKey of 5-(isocyanomethylsulfonyl)-2,5-dimethylcyclohexa-1,3-diene?
The InChIKey is LQATYXMYQNMAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-9-4-6-10(2,7-5-9)14(12,13)8-11-3/h4-6H,7-8H2,1-2H3.
What are the key properties of 5-(isocyanomethylsulfonyl)-2,5-dimethylcyclohexa-1,3-diene?
5-(isocyanomethylsulfonyl)-2,5-dimethylcyclohexa-1,3-diene has a molecular weight of 211.29 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isocyanomethylsulfonyl)-2,5-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 131743944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).