1-ethylsulfonyl-2-isocyanatoazepane

C9H16N2O3S — CID 64562697

IUPAC1-ethylsulfonyl-2-isocyanatoazepane
SMILESCCS(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C9H16N2O3S/c1-2-15(13,14)11-7-5-3-4-6-9(11)10-8-12/h9H,2-7H2,1H3
InChIKeyFEBPADYQNFOJGG-UHFFFAOYSA-N
MW232.30 g/mol
LogP0.87
Rot. Bonds3

About 1-ethylsulfonyl-2-isocyanatoazepane

1-ethylsulfonyl-2-isocyanatoazepane (PubChem CID 64562697) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 1-ethylsulfonyl-2-isocyanatoazepane.

Molecular Properties

Compound Name1-ethylsulfonyl-2-isocyanatoazepane
PubChem CID64562697
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name1-ethylsulfonyl-2-isocyanatoazepane
SMILESCCS(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C9H16N2O3S/c1-2-15(13,14)11-7-5-3-4-6-9(11)10-8-12/h9H,2-7H2,1H3
InChIKeyFEBPADYQNFOJGG-UHFFFAOYSA-N
XLogP0.87
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.87
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-2-isocyanatoazepane?
The IUPAC name of 1-ethylsulfonyl-2-isocyanatoazepane (CID 64562697) is 1-ethylsulfonyl-2-isocyanatoazepane.
What is the SMILES notation for 1-ethylsulfonyl-2-isocyanatoazepane?
The canonical SMILES for 1-ethylsulfonyl-2-isocyanatoazepane is CCS(=O)(=O)N1CCCCCC1N=C=O.
What is the InChIKey of 1-ethylsulfonyl-2-isocyanatoazepane?
The InChIKey is FEBPADYQNFOJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-2-15(13,14)11-7-5-3-4-6-9(11)10-8-12/h9H,2-7H2,1H3.
What are the key properties of 1-ethylsulfonyl-2-isocyanatoazepane?
1-ethylsulfonyl-2-isocyanatoazepane has a molecular weight of 232.30 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-2-isocyanatoazepane is sourced from PubChem (CID 64562697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).