1-(2-ethoxyethylsulfonyl)-2-isocyanatopiperidine

C10H18N2O4S — CID 63245930

IUPAC1-(2-ethoxyethylsulfonyl)-2-isocyanatopiperidine
SMILESCCOCCS(=O)(=O)N1CCCCC1N=C=O
InChIInChI=1S/C10H18N2O4S/c1-2-16-7-8-17(14,15)12-6-4-3-5-10(12)11-9-13/h10H,2-8H2,1H3
InChIKeyOTLGPWQDASBIOG-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.50
Rot. Bonds6

About 1-(2-ethoxyethylsulfonyl)-2-isocyanatopiperidine

1-(2-ethoxyethylsulfonyl)-2-isocyanatopiperidine (PubChem CID 63245930) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-(2-ethoxyethylsulfonyl)-2-isocyanatopiperidine.

Molecular Properties

Compound Name1-(2-ethoxyethylsulfonyl)-2-isocyanatopiperidine
PubChem CID63245930
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name1-(2-ethoxyethylsulfonyl)-2-isocyanatopiperidine
SMILESCCOCCS(=O)(=O)N1CCCCC1N=C=O
InChIInChI=1S/C10H18N2O4S/c1-2-16-7-8-17(14,15)12-6-4-3-5-10(12)11-9-13/h10H,2-8H2,1H3
InChIKeyOTLGPWQDASBIOG-UHFFFAOYSA-N
XLogP0.50
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-(2-ethoxyethylsulfonyl)-2-isocyanatopiperidine?
The IUPAC name of 1-(2-ethoxyethylsulfonyl)-2-isocyanatopiperidine (CID 63245930) is 1-(2-ethoxyethylsulfonyl)-2-isocyanatopiperidine.
What is the SMILES notation for 1-(2-ethoxyethylsulfonyl)-2-isocyanatopiperidine?
The canonical SMILES for 1-(2-ethoxyethylsulfonyl)-2-isocyanatopiperidine is CCOCCS(=O)(=O)N1CCCCC1N=C=O.
What is the InChIKey of 1-(2-ethoxyethylsulfonyl)-2-isocyanatopiperidine?
The InChIKey is OTLGPWQDASBIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-2-16-7-8-17(14,15)12-6-4-3-5-10(12)11-9-13/h10H,2-8H2,1H3.
What are the key properties of 1-(2-ethoxyethylsulfonyl)-2-isocyanatopiperidine?
1-(2-ethoxyethylsulfonyl)-2-isocyanatopiperidine has a molecular weight of 262.33 g/mol, XLogP of 0.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethylsulfonyl)-2-isocyanatopiperidine is sourced from PubChem (CID 63245930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).