[1-(cyanomethyl)cyclopropyl]methyl 3-methylbutane-2-sulfonate

C11H19NO3S — CID 135302882

IUPAC[1-(cyanomethyl)cyclopropyl]methyl 3-methylbutane-2-sulfonate
SMILESCC(C)C(C)S(=O)(=O)OCC1(CC#N)CC1
InChIInChI=1S/C11H19NO3S/c1-9(2)10(3)16(13,14)15-8-11(4-5-11)6-7-12/h9-10H,4-6,8H2,1-3H3
InChIKeyAXMSREBVIHZGAF-UHFFFAOYSA-N
MW245.34 g/mol
LogP2.07
Rot. Bonds6

About [1-(cyanomethyl)cyclopropyl]methyl 3-methylbutane-2-sulfonate

[1-(cyanomethyl)cyclopropyl]methyl 3-methylbutane-2-sulfonate (PubChem CID 135302882) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is [1-(cyanomethyl)cyclopropyl]methyl 3-methylbutane-2-sulfonate.

Molecular Properties

Compound Name[1-(cyanomethyl)cyclopropyl]methyl 3-methylbutane-2-sulfonate
PubChem CID135302882
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name[1-(cyanomethyl)cyclopropyl]methyl 3-methylbutane-2-sulfonate
SMILESCC(C)C(C)S(=O)(=O)OCC1(CC#N)CC1
InChIInChI=1S/C11H19NO3S/c1-9(2)10(3)16(13,14)15-8-11(4-5-11)6-7-12/h9-10H,4-6,8H2,1-3H3
InChIKeyAXMSREBVIHZGAF-UHFFFAOYSA-N
XLogP2.07
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-(cyanomethyl)cyclopropyl]methyl 3-methylbutane-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(cyanomethyl)cyclopropyl]methyl 3-methylbutane-2-sulfonate?
The IUPAC name of [1-(cyanomethyl)cyclopropyl]methyl 3-methylbutane-2-sulfonate (CID 135302882) is [1-(cyanomethyl)cyclopropyl]methyl 3-methylbutane-2-sulfonate.
What is the SMILES notation for [1-(cyanomethyl)cyclopropyl]methyl 3-methylbutane-2-sulfonate?
The canonical SMILES for [1-(cyanomethyl)cyclopropyl]methyl 3-methylbutane-2-sulfonate is CC(C)C(C)S(=O)(=O)OCC1(CC#N)CC1.
What is the InChIKey of [1-(cyanomethyl)cyclopropyl]methyl 3-methylbutane-2-sulfonate?
The InChIKey is AXMSREBVIHZGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-9(2)10(3)16(13,14)15-8-11(4-5-11)6-7-12/h9-10H,4-6,8H2,1-3H3.
What are the key properties of [1-(cyanomethyl)cyclopropyl]methyl 3-methylbutane-2-sulfonate?
[1-(cyanomethyl)cyclopropyl]methyl 3-methylbutane-2-sulfonate has a molecular weight of 245.34 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyanomethyl)cyclopropyl]methyl 3-methylbutane-2-sulfonate is sourced from PubChem (CID 135302882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).