2-isocyanato-3-methyl-1-(2-methylpropylsulfonyl)piperidine

C11H20N2O3S — CID 107070639

IUPAC2-isocyanato-3-methyl-1-(2-methylpropylsulfonyl)piperidine
SMILESCC(C)CS(=O)(=O)N1CCCC(C)C1N=C=O
InChIInChI=1S/C11H20N2O3S/c1-9(2)7-17(15,16)13-6-4-5-10(3)11(13)12-8-14/h9-11H,4-7H2,1-3H3
InChIKeyHNVCUYXTQMUKNI-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.37
Rot. Bonds4

About 2-isocyanato-3-methyl-1-(2-methylpropylsulfonyl)piperidine

2-isocyanato-3-methyl-1-(2-methylpropylsulfonyl)piperidine (PubChem CID 107070639) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-isocyanato-3-methyl-1-(2-methylpropylsulfonyl)piperidine.

Molecular Properties

Compound Name2-isocyanato-3-methyl-1-(2-methylpropylsulfonyl)piperidine
PubChem CID107070639
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name2-isocyanato-3-methyl-1-(2-methylpropylsulfonyl)piperidine
SMILESCC(C)CS(=O)(=O)N1CCCC(C)C1N=C=O
InChIInChI=1S/C11H20N2O3S/c1-9(2)7-17(15,16)13-6-4-5-10(3)11(13)12-8-14/h9-11H,4-7H2,1-3H3
InChIKeyHNVCUYXTQMUKNI-UHFFFAOYSA-N
XLogP1.37
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.37
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-(3,5-dichlorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine
CID 107070612
2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine
CID 63856414
1-(3,4-difluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine
CID 107070589
1-(3-fluorophenyl)sulfonyl-2-isocyanato-3-methylpiperidine
CID 107070659
2-isocyanato-1-propan-2-ylsulfonylpyrrolidine
CID 60864940
2-(bromomethyl)-1-(2-methylpropylsulfonyl)piperidine
CID 80675919
3-methyl-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid
CID 104937349
1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine
CID 103521281
1-(bromomethylsulfonyl)-2,3-dimethylpiperidine
CID 83085659
2-methyl-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid
CID 106742454
1-(chloromethylsulfonyl)-2,3-dimethylpiperidine
CID 63666234
2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane
CID 64562893

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-3-methyl-1-(2-methylpropylsulfonyl)piperidine?
The IUPAC name of 2-isocyanato-3-methyl-1-(2-methylpropylsulfonyl)piperidine (CID 107070639) is 2-isocyanato-3-methyl-1-(2-methylpropylsulfonyl)piperidine.
What is the SMILES notation for 2-isocyanato-3-methyl-1-(2-methylpropylsulfonyl)piperidine?
The canonical SMILES for 2-isocyanato-3-methyl-1-(2-methylpropylsulfonyl)piperidine is CC(C)CS(=O)(=O)N1CCCC(C)C1N=C=O.
What is the InChIKey of 2-isocyanato-3-methyl-1-(2-methylpropylsulfonyl)piperidine?
The InChIKey is HNVCUYXTQMUKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-9(2)7-17(15,16)13-6-4-5-10(3)11(13)12-8-14/h9-11H,4-7H2,1-3H3.
What are the key properties of 2-isocyanato-3-methyl-1-(2-methylpropylsulfonyl)piperidine?
2-isocyanato-3-methyl-1-(2-methylpropylsulfonyl)piperidine has a molecular weight of 260.36 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-3-methyl-1-(2-methylpropylsulfonyl)piperidine is sourced from PubChem (CID 107070639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).