1-tert-butylsulfonyl-2-isocyanatopiperidine

C10H18N2O3S — CID 63687500

IUPAC1-tert-butylsulfonyl-2-isocyanatopiperidine
SMILESCC(C)(C)S(=O)(=O)N1CCCCC1N=C=O
InChIInChI=1S/C10H18N2O3S/c1-10(2,3)16(14,15)12-7-5-4-6-9(12)11-8-13/h9H,4-7H2,1-3H3
InChIKeyKBEBZEBWXAJHJG-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.26
Rot. Bonds2

About 1-tert-butylsulfonyl-2-isocyanatopiperidine

1-tert-butylsulfonyl-2-isocyanatopiperidine (PubChem CID 63687500) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-2-isocyanatopiperidine.

Molecular Properties

Compound Name1-tert-butylsulfonyl-2-isocyanatopiperidine
PubChem CID63687500
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name1-tert-butylsulfonyl-2-isocyanatopiperidine
SMILESCC(C)(C)S(=O)(=O)N1CCCCC1N=C=O
InChIInChI=1S/C10H18N2O3S/c1-10(2,3)16(14,15)12-7-5-4-6-9(12)11-8-13/h9H,4-7H2,1-3H3
InChIKeyKBEBZEBWXAJHJG-UHFFFAOYSA-N
XLogP1.26
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.26
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-cyclopropylsulfonyl-2-isocyanatoazepane
CID 64564256
1-cyclopentylsulfonyl-2-isocyanatoazepane
CID 105361219
1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine
CID 103521281
2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane
CID 64562893
2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine
CID 63289917
2-isocyanato-1-propan-2-ylsulfonylpyrrolidine
CID 60864940
2-isocyanato-1-(3-methylpiperidin-1-yl)sulfonylazepane
CID 64563667
2-isocyanato-1-(4-methylphenyl)sulfonylazepane
CID 64562696
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine
CID 107327702
2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine
CID 104709999
2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine
CID 63856414
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane
CID 106466729

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-2-isocyanatopiperidine?
The IUPAC name of 1-tert-butylsulfonyl-2-isocyanatopiperidine (CID 63687500) is 1-tert-butylsulfonyl-2-isocyanatopiperidine.
What is the SMILES notation for 1-tert-butylsulfonyl-2-isocyanatopiperidine?
The canonical SMILES for 1-tert-butylsulfonyl-2-isocyanatopiperidine is CC(C)(C)S(=O)(=O)N1CCCCC1N=C=O.
What is the InChIKey of 1-tert-butylsulfonyl-2-isocyanatopiperidine?
The InChIKey is KBEBZEBWXAJHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-10(2,3)16(14,15)12-7-5-4-6-9(12)11-8-13/h9H,4-7H2,1-3H3.
What are the key properties of 1-tert-butylsulfonyl-2-isocyanatopiperidine?
1-tert-butylsulfonyl-2-isocyanatopiperidine has a molecular weight of 246.33 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-2-isocyanatopiperidine is sourced from PubChem (CID 63687500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).