2-diphenylboranylsulfanyl-1-phenylethanamine

C20H20BNS — CID 67396249

IUPAC2-diphenylboranylsulfanyl-1-phenylethanamine
SMILESNC(CSB(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20BNS/c22-20(17-10-4-1-5-11-17)16-23-21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,22H2
InChIKeyCEGYNJCXMCDWAE-UHFFFAOYSA-N
MW317.27 g/mol
LogP3.23
Rot. Bonds6

About 2-diphenylboranylsulfanyl-1-phenylethanamine

2-diphenylboranylsulfanyl-1-phenylethanamine (PubChem CID 67396249) has the molecular formula C20H20BNS and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-diphenylboranylsulfanyl-1-phenylethanamine.

Molecular Properties

Compound Name2-diphenylboranylsulfanyl-1-phenylethanamine
PubChem CID67396249
Molecular FormulaC20H20BNS
Molecular Weight317.27 g/mol
Exact Mass317.14
IUPAC Name2-diphenylboranylsulfanyl-1-phenylethanamine
SMILESNC(CSB(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20BNS/c22-20(17-10-4-1-5-11-17)16-23-21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,22H2
InChIKeyCEGYNJCXMCDWAE-UHFFFAOYSA-N
XLogP3.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-diphenylboranylsulfanyl-1-phenylethanamine?
The IUPAC name of 2-diphenylboranylsulfanyl-1-phenylethanamine (CID 67396249) is 2-diphenylboranylsulfanyl-1-phenylethanamine.
What is the SMILES notation for 2-diphenylboranylsulfanyl-1-phenylethanamine?
The canonical SMILES for 2-diphenylboranylsulfanyl-1-phenylethanamine is NC(CSB(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-diphenylboranylsulfanyl-1-phenylethanamine?
The InChIKey is CEGYNJCXMCDWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BNS/c22-20(17-10-4-1-5-11-17)16-23-21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,22H2.
What are the key properties of 2-diphenylboranylsulfanyl-1-phenylethanamine?
2-diphenylboranylsulfanyl-1-phenylethanamine has a molecular weight of 317.27 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diphenylboranylsulfanyl-1-phenylethanamine is sourced from PubChem (CID 67396249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).