2-[2-(8-ethynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethenethione

C19H17BO2S — CID 172588415

IUPAC2-[2-(8-ethynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethenethione
SMILESC#Cc1cccc2cccc(B3OC(C)(C)C(C)(C=C=S)O3)c12
InChIInChI=1S/C19H17BO2S/c1-5-14-8-6-9-15-10-7-11-16(17(14)15)20-21-18(2,3)19(4,22-20)12-13-23/h1,6-12H,2-4H3
InChIKeyQMWKNZPTLSVAQB-UHFFFAOYSA-N
MW320.22 g/mol
LogP3.26
Rot. Bonds2

About 2-[2-(8-ethynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethenethione

2-[2-(8-ethynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethenethione (PubChem CID 172588415) has the molecular formula C19H17BO2S and a molecular weight of 320.22 g/mol. Its IUPAC name is 2-[2-(8-ethynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethenethione.

Molecular Properties

Compound Name2-[2-(8-ethynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethenethione
PubChem CID172588415
Molecular FormulaC19H17BO2S
Molecular Weight320.22 g/mol
Exact Mass320.10
IUPAC Name2-[2-(8-ethynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethenethione
SMILESC#Cc1cccc2cccc(B3OC(C)(C)C(C)(C=C=S)O3)c12
InChIInChI=1S/C19H17BO2S/c1-5-14-8-6-9-15-10-7-11-16(17(14)15)20-21-18(2,3)19(4,22-20)12-13-23/h1,6-12H,2-4H3
InChIKeyQMWKNZPTLSVAQB-UHFFFAOYSA-N
XLogP3.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(8-ethynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethenethione 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 2-[2-(8-ethynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethenethione?
The IUPAC name of 2-[2-(8-ethynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethenethione (CID 172588415) is 2-[2-(8-ethynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethenethione.
What is the SMILES notation for 2-[2-(8-ethynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethenethione?
The canonical SMILES for 2-[2-(8-ethynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethenethione is C#Cc1cccc2cccc(B3OC(C)(C)C(C)(C=C=S)O3)c12.
What is the InChIKey of 2-[2-(8-ethynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethenethione?
The InChIKey is QMWKNZPTLSVAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BO2S/c1-5-14-8-6-9-15-10-7-11-16(17(14)15)20-21-18(2,3)19(4,22-20)12-13-23/h1,6-12H,2-4H3.
What are the key properties of 2-[2-(8-ethynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethenethione?
2-[2-(8-ethynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethenethione has a molecular weight of 320.22 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(8-ethynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethenethione is sourced from PubChem (CID 172588415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).