4,4,5,5-tetramethyl-2-(4-methylsulfanylbutan-2-yl)-1,3,2-dioxaborolane

C11H23BO2S — CID 154712541

IUPAC4,4,5,5-tetramethyl-2-(4-methylsulfanylbutan-2-yl)-1,3,2-dioxaborolane
SMILESCSCCC(C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C11H23BO2S/c1-9(7-8-15-6)12-13-10(2,3)11(4,5)14-12/h9H,7-8H2,1-6H3
InChIKeySGFVVEBOIKGPTG-UHFFFAOYSA-N
MW230.18 g/mol
LogP3.22
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-(4-methylsulfanylbutan-2-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(4-methylsulfanylbutan-2-yl)-1,3,2-dioxaborolane (PubChem CID 154712541) has the molecular formula C11H23BO2S and a molecular weight of 230.18 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4-methylsulfanylbutan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(4-methylsulfanylbutan-2-yl)-1,3,2-dioxaborolane
PubChem CID154712541
Molecular FormulaC11H23BO2S
Molecular Weight230.18 g/mol
Exact Mass230.15
IUPAC Name4,4,5,5-tetramethyl-2-(4-methylsulfanylbutan-2-yl)-1,3,2-dioxaborolane
SMILESCSCCC(C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C11H23BO2S/c1-9(7-8-15-6)12-13-10(2,3)11(4,5)14-12/h9H,7-8H2,1-6H3
InChIKeySGFVVEBOIKGPTG-UHFFFAOYSA-N
XLogP3.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(4-methylsulfanylbutan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(4-methylsulfanylbutan-2-yl)-1,3,2-dioxaborolane (CID 154712541) is 4,4,5,5-tetramethyl-2-(4-methylsulfanylbutan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(4-methylsulfanylbutan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(4-methylsulfanylbutan-2-yl)-1,3,2-dioxaborolane is CSCCC(C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(4-methylsulfanylbutan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is SGFVVEBOIKGPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23BO2S/c1-9(7-8-15-6)12-13-10(2,3)11(4,5)14-12/h9H,7-8H2,1-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(4-methylsulfanylbutan-2-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(4-methylsulfanylbutan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 230.18 g/mol, XLogP of 3.22, 4 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-(4-methylsulfanylbutan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 154712541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).