2-isocyanato-1-propan-2-ylsulfonylazepane

C10H18N2O3S — CID 64561915

IUPAC2-isocyanato-1-propan-2-ylsulfonylazepane
SMILESCC(C)S(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C10H18N2O3S/c1-9(2)16(14,15)12-7-5-3-4-6-10(12)11-8-13/h9-10H,3-7H2,1-2H3
InChIKeyFVOBQOGRJRKRMC-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.26
Rot. Bonds3

About 2-isocyanato-1-propan-2-ylsulfonylazepane

2-isocyanato-1-propan-2-ylsulfonylazepane (PubChem CID 64561915) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-isocyanato-1-propan-2-ylsulfonylazepane.

Molecular Properties

Compound Name2-isocyanato-1-propan-2-ylsulfonylazepane
PubChem CID64561915
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name2-isocyanato-1-propan-2-ylsulfonylazepane
SMILESCC(C)S(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C10H18N2O3S/c1-9(2)16(14,15)12-7-5-3-4-6-10(12)11-8-13/h9-10H,3-7H2,1-2H3
InChIKeyFVOBQOGRJRKRMC-UHFFFAOYSA-N
XLogP1.26
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.26
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 2-isocyanato-1-propan-2-ylsulfonylazepane?
The IUPAC name of 2-isocyanato-1-propan-2-ylsulfonylazepane (CID 64561915) is 2-isocyanato-1-propan-2-ylsulfonylazepane.
What is the SMILES notation for 2-isocyanato-1-propan-2-ylsulfonylazepane?
The canonical SMILES for 2-isocyanato-1-propan-2-ylsulfonylazepane is CC(C)S(=O)(=O)N1CCCCCC1N=C=O.
What is the InChIKey of 2-isocyanato-1-propan-2-ylsulfonylazepane?
The InChIKey is FVOBQOGRJRKRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-9(2)16(14,15)12-7-5-3-4-6-10(12)11-8-13/h9-10H,3-7H2,1-2H3.
What are the key properties of 2-isocyanato-1-propan-2-ylsulfonylazepane?
2-isocyanato-1-propan-2-ylsulfonylazepane has a molecular weight of 246.33 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-propan-2-ylsulfonylazepane is sourced from PubChem (CID 64561915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).