2-isocyanato-1-methylsulfonylazepane

C8H14N2O3S — CID 64563668

IUPAC2-isocyanato-1-methylsulfonylazepane
SMILESCS(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C8H14N2O3S/c1-14(12,13)10-6-4-2-3-5-8(10)9-7-11/h8H,2-6H2,1H3
InChIKeyCDONOHKDIJGLGV-UHFFFAOYSA-N
MW218.28 g/mol
LogP0.48
Rot. Bonds2

About 2-isocyanato-1-methylsulfonylazepane

2-isocyanato-1-methylsulfonylazepane (PubChem CID 64563668) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-isocyanato-1-methylsulfonylazepane.

Molecular Properties

Compound Name2-isocyanato-1-methylsulfonylazepane
PubChem CID64563668
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Name2-isocyanato-1-methylsulfonylazepane
SMILESCS(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C8H14N2O3S/c1-14(12,13)10-6-4-2-3-5-8(10)9-7-11/h8H,2-6H2,1H3
InChIKeyCDONOHKDIJGLGV-UHFFFAOYSA-N
XLogP0.48
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 50.48
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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Related Compounds

1-(Difluoromethylsulfonyl)-2-isocyanatoazepane
CID 64564453
2-Isocyanato-1-propan-2-ylsulfonylazepane
CID 64561915
1-Tert-butylsulfonyl-2-isocyanatoazepane
CID 64561917
2-Isocyanato-1-propylsulfonylazepane
CID 64562305
1-Butylsulfonyl-2-isocyanatoazepane
CID 64562306
2-isocyanato-N,N-dimethylazepane-1-sulfonamide
CID 64562309
1-Ethylsulfonyl-2-isocyanatoazepane
CID 64562697
2-isocyanato-N-methyl-N-propan-2-ylazepane-1-sulfonamide
CID 64562700
1-Cyclohexylsulfonyl-2-isocyanatoazepane
CID 64564252
1-Cyclopropylsulfonyl-2-isocyanatoazepane
CID 64564256
2-Isocyanato-1-(3-methylbutylsulfonyl)azepane
CID 64564450
1-(2,2-Dimethylpropylsulfonyl)-2-isocyanatoazepane
CID 64564451

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1-methylsulfonylazepane?
The IUPAC name of 2-isocyanato-1-methylsulfonylazepane (CID 64563668) is 2-isocyanato-1-methylsulfonylazepane.
What is the SMILES notation for 2-isocyanato-1-methylsulfonylazepane?
The canonical SMILES for 2-isocyanato-1-methylsulfonylazepane is CS(=O)(=O)N1CCCCCC1N=C=O.
What is the InChIKey of 2-isocyanato-1-methylsulfonylazepane?
The InChIKey is CDONOHKDIJGLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S/c1-14(12,13)10-6-4-2-3-5-8(10)9-7-11/h8H,2-6H2,1H3.
What are the key properties of 2-isocyanato-1-methylsulfonylazepane?
2-isocyanato-1-methylsulfonylazepane has a molecular weight of 218.28 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-methylsulfonylazepane is sourced from PubChem (CID 64563668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).