2-(benzylsulfanylmethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H21BO2S — CID 155973634

IUPAC2-(benzylsulfanylmethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(CSCc2ccccc2)OC1(C)C
InChIInChI=1S/C14H21BO2S/c1-13(2)14(3,4)17-15(16-13)11-18-10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyQRDZXBURFFTKAW-UHFFFAOYSA-N
MW264.20 g/mol
LogP3.55
Rot. Bonds4

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

2-(benzylsulfanylmethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 155973634) has the molecular formula C14H21BO2S and a molecular weight of 264.20 g/mol. Its IUPAC name is 2-(benzylsulfanylmethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(benzylsulfanylmethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID155973634
Molecular FormulaC14H21BO2S
Molecular Weight264.20 g/mol
Exact Mass264.14
IUPAC Name2-(benzylsulfanylmethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(CSCc2ccccc2)OC1(C)C
InChIInChI=1S/C14H21BO2S/c1-13(2)14(3,4)17-15(16-13)11-18-10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyQRDZXBURFFTKAW-UHFFFAOYSA-N
XLogP3.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 53.55
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 2-(benzylsulfanylmethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(benzylsulfanylmethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 155973634) is 2-(benzylsulfanylmethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(benzylsulfanylmethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(benzylsulfanylmethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(CSCc2ccccc2)OC1(C)C.
What is the InChIKey of 2-(benzylsulfanylmethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QRDZXBURFFTKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO2S/c1-13(2)14(3,4)17-15(16-13)11-18-10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3.
What are the key properties of 2-(benzylsulfanylmethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(benzylsulfanylmethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 264.20 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylmethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 155973634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).