propan-2-yl 2-[cyanomethyl(methyl)amino]ethanesulfonate

C8H16N2O3S — CID 146553171

IUPACpropan-2-yl 2-[cyanomethyl(methyl)amino]ethanesulfonate
SMILESCC(C)OS(=O)(=O)CCN(C)CC#N
InChIInChI=1S/C8H16N2O3S/c1-8(2)13-14(11,12)7-6-10(3)5-4-9/h8H,5-7H2,1-3H3
InChIKeyWSHYONJBDSWSRR-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.20
Rot. Bonds6

About propan-2-yl 2-[cyanomethyl(methyl)amino]ethanesulfonate

propan-2-yl 2-[cyanomethyl(methyl)amino]ethanesulfonate (PubChem CID 146553171) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is propan-2-yl 2-[cyanomethyl(methyl)amino]ethanesulfonate.

Molecular Properties

Compound Namepropan-2-yl 2-[cyanomethyl(methyl)amino]ethanesulfonate
PubChem CID146553171
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Namepropan-2-yl 2-[cyanomethyl(methyl)amino]ethanesulfonate
SMILESCC(C)OS(=O)(=O)CCN(C)CC#N
InChIInChI=1S/C8H16N2O3S/c1-8(2)13-14(11,12)7-6-10(3)5-4-9/h8H,5-7H2,1-3H3
InChIKeyWSHYONJBDSWSRR-UHFFFAOYSA-N
XLogP0.20
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[cyanomethyl(methyl)amino]ethanesulfonate?
The IUPAC name of propan-2-yl 2-[cyanomethyl(methyl)amino]ethanesulfonate (CID 146553171) is propan-2-yl 2-[cyanomethyl(methyl)amino]ethanesulfonate.
What is the SMILES notation for propan-2-yl 2-[cyanomethyl(methyl)amino]ethanesulfonate?
The canonical SMILES for propan-2-yl 2-[cyanomethyl(methyl)amino]ethanesulfonate is CC(C)OS(=O)(=O)CCN(C)CC#N.
What is the InChIKey of propan-2-yl 2-[cyanomethyl(methyl)amino]ethanesulfonate?
The InChIKey is WSHYONJBDSWSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-8(2)13-14(11,12)7-6-10(3)5-4-9/h8H,5-7H2,1-3H3.
What are the key properties of propan-2-yl 2-[cyanomethyl(methyl)amino]ethanesulfonate?
propan-2-yl 2-[cyanomethyl(methyl)amino]ethanesulfonate has a molecular weight of 220.29 g/mol, XLogP of 0.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[cyanomethyl(methyl)amino]ethanesulfonate is sourced from PubChem (CID 146553171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).