1-tert-butylsulfonyl-2-isocyanatoazepane

C11H20N2O3S — CID 64561917

IUPAC1-tert-butylsulfonyl-2-isocyanatoazepane
SMILESCC(C)(C)S(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C11H20N2O3S/c1-11(2,3)17(15,16)13-8-6-4-5-7-10(13)12-9-14/h10H,4-8H2,1-3H3
InChIKeySZBWIOSKHRUTBG-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.65
Rot. Bonds2

About 1-tert-butylsulfonyl-2-isocyanatoazepane

1-tert-butylsulfonyl-2-isocyanatoazepane (PubChem CID 64561917) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-2-isocyanatoazepane.

Molecular Properties

Compound Name1-tert-butylsulfonyl-2-isocyanatoazepane
PubChem CID64561917
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name1-tert-butylsulfonyl-2-isocyanatoazepane
SMILESCC(C)(C)S(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C11H20N2O3S/c1-11(2,3)17(15,16)13-8-6-4-5-7-10(13)12-9-14/h10H,4-8H2,1-3H3
InChIKeySZBWIOSKHRUTBG-UHFFFAOYSA-N
XLogP1.65
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.65
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-tert-butylsulfonyl-2-isocyanatoazepane?
The IUPAC name of 1-tert-butylsulfonyl-2-isocyanatoazepane (CID 64561917) is 1-tert-butylsulfonyl-2-isocyanatoazepane.
What is the SMILES notation for 1-tert-butylsulfonyl-2-isocyanatoazepane?
The canonical SMILES for 1-tert-butylsulfonyl-2-isocyanatoazepane is CC(C)(C)S(=O)(=O)N1CCCCCC1N=C=O.
What is the InChIKey of 1-tert-butylsulfonyl-2-isocyanatoazepane?
The InChIKey is SZBWIOSKHRUTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-11(2,3)17(15,16)13-8-6-4-5-7-10(13)12-9-14/h10H,4-8H2,1-3H3.
What are the key properties of 1-tert-butylsulfonyl-2-isocyanatoazepane?
1-tert-butylsulfonyl-2-isocyanatoazepane has a molecular weight of 260.36 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-2-isocyanatoazepane is sourced from PubChem (CID 64561917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).