1-(2,2-dimethylpropylsulfonyl)-2-isocyanatoazepane

C12H22N2O3S — CID 64564451

IUPAC1-(2,2-dimethylpropylsulfonyl)-2-isocyanatoazepane
SMILESCC(C)(C)CS(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C12H22N2O3S/c1-12(2,3)9-18(16,17)14-8-6-4-5-7-11(14)13-10-15/h11H,4-9H2,1-3H3
InChIKeyAIRLGTCRTHCWHD-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.90
Rot. Bonds3

About 1-(2,2-dimethylpropylsulfonyl)-2-isocyanatoazepane

1-(2,2-dimethylpropylsulfonyl)-2-isocyanatoazepane (PubChem CID 64564451) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-(2,2-dimethylpropylsulfonyl)-2-isocyanatoazepane.

Molecular Properties

Compound Name1-(2,2-dimethylpropylsulfonyl)-2-isocyanatoazepane
PubChem CID64564451
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name1-(2,2-dimethylpropylsulfonyl)-2-isocyanatoazepane
SMILESCC(C)(C)CS(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C12H22N2O3S/c1-12(2,3)9-18(16,17)14-8-6-4-5-7-11(14)13-10-15/h11H,4-9H2,1-3H3
InChIKeyAIRLGTCRTHCWHD-UHFFFAOYSA-N
XLogP1.90
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-(2,2-dimethylpropylsulfonyl)-2-isocyanatoazepane 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-(2,2-dimethylpropylsulfonyl)-2-isocyanatoazepane?
The IUPAC name of 1-(2,2-dimethylpropylsulfonyl)-2-isocyanatoazepane (CID 64564451) is 1-(2,2-dimethylpropylsulfonyl)-2-isocyanatoazepane.
What is the SMILES notation for 1-(2,2-dimethylpropylsulfonyl)-2-isocyanatoazepane?
The canonical SMILES for 1-(2,2-dimethylpropylsulfonyl)-2-isocyanatoazepane is CC(C)(C)CS(=O)(=O)N1CCCCCC1N=C=O.
What is the InChIKey of 1-(2,2-dimethylpropylsulfonyl)-2-isocyanatoazepane?
The InChIKey is AIRLGTCRTHCWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-12(2,3)9-18(16,17)14-8-6-4-5-7-11(14)13-10-15/h11H,4-9H2,1-3H3.
What are the key properties of 1-(2,2-dimethylpropylsulfonyl)-2-isocyanatoazepane?
1-(2,2-dimethylpropylsulfonyl)-2-isocyanatoazepane has a molecular weight of 274.39 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropylsulfonyl)-2-isocyanatoazepane is sourced from PubChem (CID 64564451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).