1-butylsulfonyl-2-isocyanatoazepane

C11H20N2O3S — CID 64562306

IUPAC1-butylsulfonyl-2-isocyanatoazepane
SMILESCCCCS(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C11H20N2O3S/c1-2-3-9-17(15,16)13-8-6-4-5-7-11(13)12-10-14/h11H,2-9H2,1H3
InChIKeyNXAHXODLLIKEMW-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.65
Rot. Bonds5

About 1-butylsulfonyl-2-isocyanatoazepane

1-butylsulfonyl-2-isocyanatoazepane (PubChem CID 64562306) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-butylsulfonyl-2-isocyanatoazepane.

Molecular Properties

Compound Name1-butylsulfonyl-2-isocyanatoazepane
PubChem CID64562306
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name1-butylsulfonyl-2-isocyanatoazepane
SMILESCCCCS(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C11H20N2O3S/c1-2-3-9-17(15,16)13-8-6-4-5-7-11(13)12-10-14/h11H,2-9H2,1H3
InChIKeyNXAHXODLLIKEMW-UHFFFAOYSA-N
XLogP1.65
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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'}

Analyze 1-butylsulfonyl-2-isocyanatoazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-2-isocyanatoazepane?
The IUPAC name of 1-butylsulfonyl-2-isocyanatoazepane (CID 64562306) is 1-butylsulfonyl-2-isocyanatoazepane.
What is the SMILES notation for 1-butylsulfonyl-2-isocyanatoazepane?
The canonical SMILES for 1-butylsulfonyl-2-isocyanatoazepane is CCCCS(=O)(=O)N1CCCCCC1N=C=O.
What is the InChIKey of 1-butylsulfonyl-2-isocyanatoazepane?
The InChIKey is NXAHXODLLIKEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-2-3-9-17(15,16)13-8-6-4-5-7-11(13)12-10-14/h11H,2-9H2,1H3.
What are the key properties of 1-butylsulfonyl-2-isocyanatoazepane?
1-butylsulfonyl-2-isocyanatoazepane has a molecular weight of 260.36 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-2-isocyanatoazepane is sourced from PubChem (CID 64562306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).