1-(1-methoxy-2-methylpropan-2-yl)sulfonylcyclopropane-1-carbonitrile

C9H15NO3S — CID 146442162

IUPAC1-(1-methoxy-2-methylpropan-2-yl)sulfonylcyclopropane-1-carbonitrile
SMILESCOCC(C)(C)S(=O)(=O)C1(C#N)CC1
InChIInChI=1S/C9H15NO3S/c1-8(2,7-13-3)14(11,12)9(6-10)4-5-9/h4-5,7H2,1-3H3
InChIKeyFOQBROJQMOVSNT-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.88
Rot. Bonds4

About 1-(1-methoxy-2-methylpropan-2-yl)sulfonylcyclopropane-1-carbonitrile

1-(1-methoxy-2-methylpropan-2-yl)sulfonylcyclopropane-1-carbonitrile (PubChem CID 146442162) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 1-(1-methoxy-2-methylpropan-2-yl)sulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-methoxy-2-methylpropan-2-yl)sulfonylcyclopropane-1-carbonitrile
PubChem CID146442162
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name1-(1-methoxy-2-methylpropan-2-yl)sulfonylcyclopropane-1-carbonitrile
SMILESCOCC(C)(C)S(=O)(=O)C1(C#N)CC1
InChIInChI=1S/C9H15NO3S/c1-8(2,7-13-3)14(11,12)9(6-10)4-5-9/h4-5,7H2,1-3H3
InChIKeyFOQBROJQMOVSNT-UHFFFAOYSA-N
XLogP0.88
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-2-methylpropan-2-yl)sulfonylcyclopropane-1-carbonitrile?
The IUPAC name of 1-(1-methoxy-2-methylpropan-2-yl)sulfonylcyclopropane-1-carbonitrile (CID 146442162) is 1-(1-methoxy-2-methylpropan-2-yl)sulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(1-methoxy-2-methylpropan-2-yl)sulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for 1-(1-methoxy-2-methylpropan-2-yl)sulfonylcyclopropane-1-carbonitrile is COCC(C)(C)S(=O)(=O)C1(C#N)CC1.
What is the InChIKey of 1-(1-methoxy-2-methylpropan-2-yl)sulfonylcyclopropane-1-carbonitrile?
The InChIKey is FOQBROJQMOVSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-8(2,7-13-3)14(11,12)9(6-10)4-5-9/h4-5,7H2,1-3H3.
What are the key properties of 1-(1-methoxy-2-methylpropan-2-yl)sulfonylcyclopropane-1-carbonitrile?
1-(1-methoxy-2-methylpropan-2-yl)sulfonylcyclopropane-1-carbonitrile has a molecular weight of 217.29 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-2-methylpropan-2-yl)sulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 146442162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).