2-isocyanato-1-(2-methoxyethylsulfonyl)azepane

C10H18N2O4S — CID 64564060

IUPAC2-isocyanato-1-(2-methoxyethylsulfonyl)azepane
SMILESCOCCS(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C10H18N2O4S/c1-16-7-8-17(14,15)12-6-4-2-3-5-10(12)11-9-13/h10H,2-8H2,1H3
InChIKeyDVGSBNNBJJCJIR-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.50
Rot. Bonds5

About 2-isocyanato-1-(2-methoxyethylsulfonyl)azepane

2-isocyanato-1-(2-methoxyethylsulfonyl)azepane (PubChem CID 64564060) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-isocyanato-1-(2-methoxyethylsulfonyl)azepane.

Molecular Properties

Compound Name2-isocyanato-1-(2-methoxyethylsulfonyl)azepane
PubChem CID64564060
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name2-isocyanato-1-(2-methoxyethylsulfonyl)azepane
SMILESCOCCS(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C10H18N2O4S/c1-16-7-8-17(14,15)12-6-4-2-3-5-10(12)11-9-13/h10H,2-8H2,1H3
InChIKeyDVGSBNNBJJCJIR-UHFFFAOYSA-N
XLogP0.50
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1-(2-methoxyethylsulfonyl)azepane?
The IUPAC name of 2-isocyanato-1-(2-methoxyethylsulfonyl)azepane (CID 64564060) is 2-isocyanato-1-(2-methoxyethylsulfonyl)azepane.
What is the SMILES notation for 2-isocyanato-1-(2-methoxyethylsulfonyl)azepane?
The canonical SMILES for 2-isocyanato-1-(2-methoxyethylsulfonyl)azepane is COCCS(=O)(=O)N1CCCCCC1N=C=O.
What is the InChIKey of 2-isocyanato-1-(2-methoxyethylsulfonyl)azepane?
The InChIKey is DVGSBNNBJJCJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-16-7-8-17(14,15)12-6-4-2-3-5-10(12)11-9-13/h10H,2-8H2,1H3.
What are the key properties of 2-isocyanato-1-(2-methoxyethylsulfonyl)azepane?
2-isocyanato-1-(2-methoxyethylsulfonyl)azepane has a molecular weight of 262.33 g/mol, XLogP of 0.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-(2-methoxyethylsulfonyl)azepane is sourced from PubChem (CID 64564060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).