2-isocyanato-1-(3-methylbutylsulfonyl)azepane

C12H22N2O3S — CID 64564450

IUPAC2-isocyanato-1-(3-methylbutylsulfonyl)azepane
SMILESCC(C)CCS(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C12H22N2O3S/c1-11(2)7-9-18(16,17)14-8-5-3-4-6-12(14)13-10-15/h11-12H,3-9H2,1-2H3
InChIKeyVIBDVPIIEXVHSY-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.90
Rot. Bonds5

About 2-isocyanato-1-(3-methylbutylsulfonyl)azepane

2-isocyanato-1-(3-methylbutylsulfonyl)azepane (PubChem CID 64564450) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-isocyanato-1-(3-methylbutylsulfonyl)azepane.

Molecular Properties

Compound Name2-isocyanato-1-(3-methylbutylsulfonyl)azepane
PubChem CID64564450
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-isocyanato-1-(3-methylbutylsulfonyl)azepane
SMILESCC(C)CCS(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C12H22N2O3S/c1-11(2)7-9-18(16,17)14-8-5-3-4-6-12(14)13-10-15/h11-12H,3-9H2,1-2H3
InChIKeyVIBDVPIIEXVHSY-UHFFFAOYSA-N
XLogP1.90
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.90
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-(3-methylbutylsulfonyl)azepane?
The IUPAC name of 2-isocyanato-1-(3-methylbutylsulfonyl)azepane (CID 64564450) is 2-isocyanato-1-(3-methylbutylsulfonyl)azepane.
What is the SMILES notation for 2-isocyanato-1-(3-methylbutylsulfonyl)azepane?
The canonical SMILES for 2-isocyanato-1-(3-methylbutylsulfonyl)azepane is CC(C)CCS(=O)(=O)N1CCCCCC1N=C=O.
What is the InChIKey of 2-isocyanato-1-(3-methylbutylsulfonyl)azepane?
The InChIKey is VIBDVPIIEXVHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-11(2)7-9-18(16,17)14-8-5-3-4-6-12(14)13-10-15/h11-12H,3-9H2,1-2H3.
What are the key properties of 2-isocyanato-1-(3-methylbutylsulfonyl)azepane?
2-isocyanato-1-(3-methylbutylsulfonyl)azepane has a molecular weight of 274.39 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-(3-methylbutylsulfonyl)azepane is sourced from PubChem (CID 64564450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).