2,3-difluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol

C15H19BF2O3S — CID 170803020

About 2,3-difluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol

2,3-difluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol (PubChem CID 170803020) has the molecular formula C15H19BF2O3S and a molecular weight of 328.19 g/mol. Its IUPAC name is 2,3-difluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol.

Molecular Properties

• Compound Name: 2,3-difluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
• PubChem CID: 170803020
• Molecular Formula: C15H19BF2O3S
• Molecular Weight: 328.19 g/mol
• Exact Mass: 328.11
• IUPAC Name: 2,3-difluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
• SMILES: CC1(C)OB(C(=Cc2cc(O)c(F)c(F)c2)CS)OC1(C)C
• InChI: InChI=1S/C15H19BF2O3S/c1-14(2)15(3,4)21-16(20-14)10(8-22)5-9-6-11(17)13(18)12(19)7-9/h5-7,19,22H,8H2,1-4H3
• InChIKey: HFCPIQCGLDRRLV-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 38.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.19
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol?

The IUPAC name of 2,3-difluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol (CID 170803020) is 2,3-difluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol.

What is the SMILES notation for 2,3-difluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol?

The canonical SMILES for 2,3-difluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol is CC1(C)OB(C(=Cc2cc(O)c(F)c(F)c2)CS)OC1(C)C.

What is the InChIKey of 2,3-difluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol?

The InChIKey is HFCPIQCGLDRRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BF2O3S/c1-14(2)15(3,4)21-16(20-14)10(8-22)5-9-6-11(17)13(18)12(19)7-9/h5-7,19,22H,8H2,1-4H3.

What are the key properties of 2,3-difluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol?

2,3-difluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol has a molecular weight of 328.19 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol is sourced from PubChem (CID 170803020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).