1-(chloromethylsulfonyl)-3,3-dimethylazetidine

C6H12ClNO2S — CID 130649715

IUPAC1-(chloromethylsulfonyl)-3,3-dimethylazetidine
SMILESCC1(C)CN(S(=O)(=O)CCl)C1
InChIInChI=1S/C6H12ClNO2S/c1-6(2)3-8(4-6)11(9,10)5-7/h3-5H2,1-2H3
InChIKeyCLYQCIIZNRGSKU-UHFFFAOYSA-N
MW197.69 g/mol
LogP0.85
Rot. Bonds2

About 1-(chloromethylsulfonyl)-3,3-dimethylazetidine

1-(chloromethylsulfonyl)-3,3-dimethylazetidine (PubChem CID 130649715) has the molecular formula C6H12ClNO2S and a molecular weight of 197.69 g/mol. Its IUPAC name is 1-(chloromethylsulfonyl)-3,3-dimethylazetidine.

Molecular Properties

Compound Name1-(chloromethylsulfonyl)-3,3-dimethylazetidine
PubChem CID130649715
Molecular FormulaC6H12ClNO2S
Molecular Weight197.69 g/mol
Exact Mass197.03
IUPAC Name1-(chloromethylsulfonyl)-3,3-dimethylazetidine
SMILESCC1(C)CN(S(=O)(=O)CCl)C1
InChIInChI=1S/C6H12ClNO2S/c1-6(2)3-8(4-6)11(9,10)5-7/h3-5H2,1-2H3
InChIKeyCLYQCIIZNRGSKU-UHFFFAOYSA-N
XLogP0.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethylsulfonyl)-3,3-dimethylazetidine?
The IUPAC name of 1-(chloromethylsulfonyl)-3,3-dimethylazetidine (CID 130649715) is 1-(chloromethylsulfonyl)-3,3-dimethylazetidine.
What is the SMILES notation for 1-(chloromethylsulfonyl)-3,3-dimethylazetidine?
The canonical SMILES for 1-(chloromethylsulfonyl)-3,3-dimethylazetidine is CC1(C)CN(S(=O)(=O)CCl)C1.
What is the InChIKey of 1-(chloromethylsulfonyl)-3,3-dimethylazetidine?
The InChIKey is CLYQCIIZNRGSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO2S/c1-6(2)3-8(4-6)11(9,10)5-7/h3-5H2,1-2H3.
What are the key properties of 1-(chloromethylsulfonyl)-3,3-dimethylazetidine?
1-(chloromethylsulfonyl)-3,3-dimethylazetidine has a molecular weight of 197.69 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethylsulfonyl)-3,3-dimethylazetidine is sourced from PubChem (CID 130649715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).