1-cyclopropylsulfonyl-2-isocyanatoazepane

C10H16N2O3S — CID 64564256

IUPAC1-cyclopropylsulfonyl-2-isocyanatoazepane
SMILESO=C=NC1CCCCCN1S(=O)(=O)C1CC1
InChIInChI=1S/C10H16N2O3S/c13-8-11-10-4-2-1-3-7-12(10)16(14,15)9-5-6-9/h9-10H,1-7H2
InChIKeyRAQUOAUANSOYTG-UHFFFAOYSA-N
MW244.32 g/mol
LogP1.02
Rot. Bonds3

About 1-cyclopropylsulfonyl-2-isocyanatoazepane

1-cyclopropylsulfonyl-2-isocyanatoazepane (PubChem CID 64564256) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-2-isocyanatoazepane.

Molecular Properties

Compound Name1-cyclopropylsulfonyl-2-isocyanatoazepane
PubChem CID64564256
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name1-cyclopropylsulfonyl-2-isocyanatoazepane
SMILESO=C=NC1CCCCCN1S(=O)(=O)C1CC1
InChIInChI=1S/C10H16N2O3S/c13-8-11-10-4-2-1-3-7-12(10)16(14,15)9-5-6-9/h9-10H,1-7H2
InChIKeyRAQUOAUANSOYTG-UHFFFAOYSA-N
XLogP1.02
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 51.02
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

2-Isocyanato-1-(4,4,4-trifluorobutylsulfonyl)azepane
CID 83058639
2-Isocyanato-1-propan-2-ylsulfonylazepane
CID 64561915
1-Tert-butylsulfonyl-2-isocyanatoazepane
CID 64561917
2-Isocyanato-1-(3-methoxypropylsulfonyl)azepane
CID 64562109
2-Isocyanato-1-propylsulfonylazepane
CID 64562305
1-Butylsulfonyl-2-isocyanatoazepane
CID 64562306
1-Ethylsulfonyl-2-isocyanatoazepane
CID 64562697
2-Isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane
CID 64562893
2-Isocyanato-1-methylsulfonylazepane
CID 64563668
2-Isocyanato-1-(2-methoxyethylsulfonyl)azepane
CID 64564060
1-Cyclohexylsulfonyl-2-isocyanatoazepane
CID 64564252
2-Isocyanato-1-(3-methylbutylsulfonyl)azepane
CID 64564450

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-2-isocyanatoazepane?
The IUPAC name of 1-cyclopropylsulfonyl-2-isocyanatoazepane (CID 64564256) is 1-cyclopropylsulfonyl-2-isocyanatoazepane.
What is the SMILES notation for 1-cyclopropylsulfonyl-2-isocyanatoazepane?
The canonical SMILES for 1-cyclopropylsulfonyl-2-isocyanatoazepane is O=C=NC1CCCCCN1S(=O)(=O)C1CC1.
What is the InChIKey of 1-cyclopropylsulfonyl-2-isocyanatoazepane?
The InChIKey is RAQUOAUANSOYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c13-8-11-10-4-2-1-3-7-12(10)16(14,15)9-5-6-9/h9-10H,1-7H2.
What are the key properties of 1-cyclopropylsulfonyl-2-isocyanatoazepane?
1-cyclopropylsulfonyl-2-isocyanatoazepane has a molecular weight of 244.32 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylsulfonyl-2-isocyanatoazepane is sourced from PubChem (CID 64564256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).