1-(1-isocyanoethylsulfonyl)-4-methylbenzene

C10H11NO2S — CID 11052885

IUPAC1-(1-isocyanoethylsulfonyl)-4-methylbenzene
SMILES[C-]#[N+]C(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H11NO2S/c1-8-4-6-10(7-5-8)14(12,13)9(2)11-3/h4-7,9H,1-2H3
InChIKeyNGOUPILQFWOEET-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.03
Rot. Bonds2

About 1-(1-isocyanoethylsulfonyl)-4-methylbenzene

1-(1-isocyanoethylsulfonyl)-4-methylbenzene (PubChem CID 11052885) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 1-(1-isocyanoethylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1-isocyanoethylsulfonyl)-4-methylbenzene
PubChem CID11052885
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name1-(1-isocyanoethylsulfonyl)-4-methylbenzene
SMILES[C-]#[N+]C(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H11NO2S/c1-8-4-6-10(7-5-8)14(12,13)9(2)11-3/h4-7,9H,1-2H3
InChIKeyNGOUPILQFWOEET-UHFFFAOYSA-N
XLogP2.03
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-isocyanoethylsulfonyl)-4-methylbenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanoethylsulfonyl)-4-methylbenzene?
The IUPAC name of 1-(1-isocyanoethylsulfonyl)-4-methylbenzene (CID 11052885) is 1-(1-isocyanoethylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1-(1-isocyanoethylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1-(1-isocyanoethylsulfonyl)-4-methylbenzene is [C-]#[N+]C(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(1-isocyanoethylsulfonyl)-4-methylbenzene?
The InChIKey is NGOUPILQFWOEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-8-4-6-10(7-5-8)14(12,13)9(2)11-3/h4-7,9H,1-2H3.
What are the key properties of 1-(1-isocyanoethylsulfonyl)-4-methylbenzene?
1-(1-isocyanoethylsulfonyl)-4-methylbenzene has a molecular weight of 209.27 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanoethylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 11052885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).