phenyl-propan-2-yl-(2-propylsulfanylphenyl)borane

C18H23BS — CID 88515286

IUPACphenyl-propan-2-yl-(2-propylsulfanylphenyl)borane
SMILESCCCSc1ccccc1B(c1ccccc1)C(C)C
InChIInChI=1S/C18H23BS/c1-4-14-20-18-13-9-8-12-17(18)19(15(2)3)16-10-6-5-7-11-16/h5-13,15H,4,14H2,1-3H3
InChIKeySXTKJOVFVUEUAM-UHFFFAOYSA-N
MW282.26 g/mol
LogP4.21
Rot. Bonds6

About phenyl-propan-2-yl-(2-propylsulfanylphenyl)borane

phenyl-propan-2-yl-(2-propylsulfanylphenyl)borane (PubChem CID 88515286) has the molecular formula C18H23BS and a molecular weight of 282.26 g/mol. Its IUPAC name is phenyl-propan-2-yl-(2-propylsulfanylphenyl)borane.

Molecular Properties

Compound Namephenyl-propan-2-yl-(2-propylsulfanylphenyl)borane
PubChem CID88515286
Molecular FormulaC18H23BS
Molecular Weight282.26 g/mol
Exact Mass282.16
IUPAC Namephenyl-propan-2-yl-(2-propylsulfanylphenyl)borane
SMILESCCCSc1ccccc1B(c1ccccc1)C(C)C
InChIInChI=1S/C18H23BS/c1-4-14-20-18-13-9-8-12-17(18)19(15(2)3)16-10-6-5-7-11-16/h5-13,15H,4,14H2,1-3H3
InChIKeySXTKJOVFVUEUAM-UHFFFAOYSA-N
XLogP4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 phenyl-propan-2-yl-(2-propylsulfanylphenyl)borane?
The IUPAC name of phenyl-propan-2-yl-(2-propylsulfanylphenyl)borane (CID 88515286) is phenyl-propan-2-yl-(2-propylsulfanylphenyl)borane.
What is the SMILES notation for phenyl-propan-2-yl-(2-propylsulfanylphenyl)borane?
The canonical SMILES for phenyl-propan-2-yl-(2-propylsulfanylphenyl)borane is CCCSc1ccccc1B(c1ccccc1)C(C)C.
What is the InChIKey of phenyl-propan-2-yl-(2-propylsulfanylphenyl)borane?
The InChIKey is SXTKJOVFVUEUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BS/c1-4-14-20-18-13-9-8-12-17(18)19(15(2)3)16-10-6-5-7-11-16/h5-13,15H,4,14H2,1-3H3.
What are the key properties of phenyl-propan-2-yl-(2-propylsulfanylphenyl)borane?
phenyl-propan-2-yl-(2-propylsulfanylphenyl)borane has a molecular weight of 282.26 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-propan-2-yl-(2-propylsulfanylphenyl)borane is sourced from PubChem (CID 88515286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).