3-isocyano-3-methyl-1-methylsulfonylazetidine

C6H10N2O2S — CID 170936195

IUPAC3-isocyano-3-methyl-1-methylsulfonylazetidine
SMILES[C-]#[N+]C1(C)CN(S(C)(=O)=O)C1
InChIInChI=1S/C6H10N2O2S/c1-6(7-2)4-8(5-6)11(3,9)10/h4-5H2,1,3H3
InChIKeyGSKMHGAENULPSX-UHFFFAOYSA-N
MW174.22 g/mol
LogP-0.06
Rot. Bonds1

About 3-isocyano-3-methyl-1-methylsulfonylazetidine

3-isocyano-3-methyl-1-methylsulfonylazetidine (PubChem CID 170936195) has the molecular formula C6H10N2O2S and a molecular weight of 174.22 g/mol. Its IUPAC name is 3-isocyano-3-methyl-1-methylsulfonylazetidine.

Molecular Properties

Compound Name3-isocyano-3-methyl-1-methylsulfonylazetidine
PubChem CID170936195
Molecular FormulaC6H10N2O2S
Molecular Weight174.22 g/mol
Exact Mass174.05
IUPAC Name3-isocyano-3-methyl-1-methylsulfonylazetidine
SMILES[C-]#[N+]C1(C)CN(S(C)(=O)=O)C1
InChIInChI=1S/C6H10N2O2S/c1-6(7-2)4-8(5-6)11(3,9)10/h4-5H2,1,3H3
InChIKeyGSKMHGAENULPSX-UHFFFAOYSA-N
XLogP-0.06
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfonyl-7-oxa-2-azaspiro[3.5]nonane
CID 130670173
6-tert-butyl-2-methylsulfonyl-2,6-diazaspiro[3.3]heptane
CID 170420614
7-methyl-2-methylsulfonyl-2,7-diazaspiro[3.5]nonane
CID 145315592
(4-methyl-1-methylsulfonylpiperidin-4-yl)methanol
CID 58959839
4-bromo-3,3-dimethyl-1-methylsulfonylpiperidine
CID 130533745
6-methylsulfonyl-1,6-diazaspiro[3.3]heptane-1-carbaldehyde
CID 152706612
3,3-dimethyl-1-methylsulfonylpiperidin-4-amine
CID 115269791
(3-ethyl-1-methylsulfonylazetidin-3-yl) acetate
CID 134994092
1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone
CID 155872480
3,3-difluoro-1-methylsulfonylpiperidine
CID 164644528
4-methyl-7-methylsulfonyl-4,7-diazaspiro[2.5]octane
CID 153061234
4-(hydroxymethyl)-1-methylsulfonylpiperidin-4-ol
CID 130490728

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-3-methyl-1-methylsulfonylazetidine?
The IUPAC name of 3-isocyano-3-methyl-1-methylsulfonylazetidine (CID 170936195) is 3-isocyano-3-methyl-1-methylsulfonylazetidine.
What is the SMILES notation for 3-isocyano-3-methyl-1-methylsulfonylazetidine?
The canonical SMILES for 3-isocyano-3-methyl-1-methylsulfonylazetidine is [C-]#[N+]C1(C)CN(S(C)(=O)=O)C1.
What is the InChIKey of 3-isocyano-3-methyl-1-methylsulfonylazetidine?
The InChIKey is GSKMHGAENULPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2S/c1-6(7-2)4-8(5-6)11(3,9)10/h4-5H2,1,3H3.
What are the key properties of 3-isocyano-3-methyl-1-methylsulfonylazetidine?
3-isocyano-3-methyl-1-methylsulfonylazetidine has a molecular weight of 174.22 g/mol, XLogP of -0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-3-methyl-1-methylsulfonylazetidine is sourced from PubChem (CID 170936195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).