2-isocyanato-1-(oxolan-2-ylmethylsulfonyl)azepane

C12H20N2O4S — CID 64561719

IUPAC2-isocyanato-1-(oxolan-2-ylmethylsulfonyl)azepane
SMILESO=C=NC1CCCCCN1S(=O)(=O)CC1CCCO1
InChIInChI=1S/C12H20N2O4S/c15-10-13-12-6-2-1-3-7-14(12)19(16,17)9-11-5-4-8-18-11/h11-12H,1-9H2
InChIKeyVFSRRIVKOPJBEB-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.03
Rot. Bonds4

About 2-isocyanato-1-(oxolan-2-ylmethylsulfonyl)azepane

2-isocyanato-1-(oxolan-2-ylmethylsulfonyl)azepane (PubChem CID 64561719) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-isocyanato-1-(oxolan-2-ylmethylsulfonyl)azepane.

Molecular Properties

Compound Name2-isocyanato-1-(oxolan-2-ylmethylsulfonyl)azepane
PubChem CID64561719
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name2-isocyanato-1-(oxolan-2-ylmethylsulfonyl)azepane
SMILESO=C=NC1CCCCCN1S(=O)(=O)CC1CCCO1
InChIInChI=1S/C12H20N2O4S/c15-10-13-12-6-2-1-3-7-14(12)19(16,17)9-11-5-4-8-18-11/h11-12H,1-9H2
InChIKeyVFSRRIVKOPJBEB-UHFFFAOYSA-N
XLogP1.03
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.03
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-(oxolan-2-ylmethylsulfonyl)azepane?
The IUPAC name of 2-isocyanato-1-(oxolan-2-ylmethylsulfonyl)azepane (CID 64561719) is 2-isocyanato-1-(oxolan-2-ylmethylsulfonyl)azepane.
What is the SMILES notation for 2-isocyanato-1-(oxolan-2-ylmethylsulfonyl)azepane?
The canonical SMILES for 2-isocyanato-1-(oxolan-2-ylmethylsulfonyl)azepane is O=C=NC1CCCCCN1S(=O)(=O)CC1CCCO1.
What is the InChIKey of 2-isocyanato-1-(oxolan-2-ylmethylsulfonyl)azepane?
The InChIKey is VFSRRIVKOPJBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c15-10-13-12-6-2-1-3-7-14(12)19(16,17)9-11-5-4-8-18-11/h11-12H,1-9H2.
What are the key properties of 2-isocyanato-1-(oxolan-2-ylmethylsulfonyl)azepane?
2-isocyanato-1-(oxolan-2-ylmethylsulfonyl)azepane has a molecular weight of 288.37 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-(oxolan-2-ylmethylsulfonyl)azepane is sourced from PubChem (CID 64561719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).