2-[(Z)-1,2-dithiophen-2-ylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H19BO2S2 — CID 102231872

IUPAC2-[(Z)-1,2-dithiophen-2-ylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C(=C/c2cccs2)c2cccs2)OC1(C)C
InChIInChI=1S/C16H19BO2S2/c1-15(2)16(3,4)19-17(18-15)13(14-8-6-10-21-14)11-12-7-5-9-20-12/h5-11H,1-4H3/b13-11+
InChIKeyGYZZNMBWFLLZDI-ACCUITESSA-N
MW318.27 g/mol
LogP4.98
Rot. Bonds3

About 2-[(Z)-1,2-dithiophen-2-ylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(Z)-1,2-dithiophen-2-ylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 102231872) has the molecular formula C16H19BO2S2 and a molecular weight of 318.27 g/mol. Its IUPAC name is 2-[(Z)-1,2-dithiophen-2-ylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(Z)-1,2-dithiophen-2-ylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID102231872
Molecular FormulaC16H19BO2S2
Molecular Weight318.27 g/mol
Exact Mass318.09
IUPAC Name2-[(Z)-1,2-dithiophen-2-ylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C(=C/c2cccs2)c2cccs2)OC1(C)C
InChIInChI=1S/C16H19BO2S2/c1-15(2)16(3,4)19-17(18-15)13(14-8-6-10-21-14)11-12-7-5-9-20-12/h5-11H,1-4H3/b13-11+
InChIKeyGYZZNMBWFLLZDI-ACCUITESSA-N
XLogP4.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(Z)-1,2-dithiophen-2-ylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(Z)-1,2-dithiophen-2-ylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 102231872) is 2-[(Z)-1,2-dithiophen-2-ylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(Z)-1,2-dithiophen-2-ylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(Z)-1,2-dithiophen-2-ylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(/C(=C/c2cccs2)c2cccs2)OC1(C)C.
What is the InChIKey of 2-[(Z)-1,2-dithiophen-2-ylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is GYZZNMBWFLLZDI-ACCUITESSA-N. The full InChI is InChI=1S/C16H19BO2S2/c1-15(2)16(3,4)19-17(18-15)13(14-8-6-10-21-14)11-12-7-5-9-20-12/h5-11H,1-4H3/b13-11+.
What are the key properties of 2-[(Z)-1,2-dithiophen-2-ylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(Z)-1,2-dithiophen-2-ylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 318.27 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1,2-dithiophen-2-ylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 102231872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).