4,4,5,5-tetramethyl-2-[(E)-2-(1-methylsulfanylcyclopropyl)ethenyl]-1,3,2-dioxaborolane

C12H21BO2S — CID 165465545

IUPAC4,4,5,5-tetramethyl-2-[(E)-2-(1-methylsulfanylcyclopropyl)ethenyl]-1,3,2-dioxaborolane
SMILESCSC1(/C=C/B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C12H21BO2S/c1-10(2)11(3,4)15-13(14-10)9-8-12(16-5)6-7-12/h8-9H,6-7H2,1-5H3/b9-8+
InChIKeyUCYFFGAZGXSPPH-CMDGGOBGSA-N
MW240.18 g/mol
LogP3.07
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[(E)-2-(1-methylsulfanylcyclopropyl)ethenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(E)-2-(1-methylsulfanylcyclopropyl)ethenyl]-1,3,2-dioxaborolane (PubChem CID 165465545) has the molecular formula C12H21BO2S and a molecular weight of 240.18 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(E)-2-(1-methylsulfanylcyclopropyl)ethenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(E)-2-(1-methylsulfanylcyclopropyl)ethenyl]-1,3,2-dioxaborolane
PubChem CID165465545
Molecular FormulaC12H21BO2S
Molecular Weight240.18 g/mol
Exact Mass240.14
IUPAC Name4,4,5,5-tetramethyl-2-[(E)-2-(1-methylsulfanylcyclopropyl)ethenyl]-1,3,2-dioxaborolane
SMILESCSC1(/C=C/B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C12H21BO2S/c1-10(2)11(3,4)15-13(14-10)9-8-12(16-5)6-7-12/h8-9H,6-7H2,1-5H3/b9-8+
InChIKeyUCYFFGAZGXSPPH-CMDGGOBGSA-N
XLogP3.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[(E)-2-(1-methylsulfanylcyclopropyl)ethenyl]-1,3,2-dioxaborolane 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 4,4,5,5-tetramethyl-2-[(E)-2-(1-methylsulfanylcyclopropyl)ethenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-2-(1-methylsulfanylcyclopropyl)ethenyl]-1,3,2-dioxaborolane (CID 165465545) is 4,4,5,5-tetramethyl-2-[(E)-2-(1-methylsulfanylcyclopropyl)ethenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(E)-2-(1-methylsulfanylcyclopropyl)ethenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(E)-2-(1-methylsulfanylcyclopropyl)ethenyl]-1,3,2-dioxaborolane is CSC1(/C=C/B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(E)-2-(1-methylsulfanylcyclopropyl)ethenyl]-1,3,2-dioxaborolane?
The InChIKey is UCYFFGAZGXSPPH-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H21BO2S/c1-10(2)11(3,4)15-13(14-10)9-8-12(16-5)6-7-12/h8-9H,6-7H2,1-5H3/b9-8+.
What are the key properties of 4,4,5,5-tetramethyl-2-[(E)-2-(1-methylsulfanylcyclopropyl)ethenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(E)-2-(1-methylsulfanylcyclopropyl)ethenyl]-1,3,2-dioxaborolane has a molecular weight of 240.18 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(E)-2-(1-methylsulfanylcyclopropyl)ethenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 165465545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).