[4-[2-aminoethylsulfanyl(phenyl)boranyl]phenyl]methanol

C15H18BNOS — CID 59273410

IUPAC[4-[2-aminoethylsulfanyl(phenyl)boranyl]phenyl]methanol
SMILESNCCSB(c1ccccc1)c1ccc(CO)cc1
InChIInChI=1S/C15H18BNOS/c17-10-11-19-16(14-4-2-1-3-5-14)15-8-6-13(12-18)7-9-15/h1-9,18H,10-12,17H2
InChIKeyIYHSILUMMBDXRK-UHFFFAOYSA-N
MW271.19 g/mol
LogP0.98
Rot. Bonds6

About [4-[2-aminoethylsulfanyl(phenyl)boranyl]phenyl]methanol

[4-[2-aminoethylsulfanyl(phenyl)boranyl]phenyl]methanol (PubChem CID 59273410) has the molecular formula C15H18BNOS and a molecular weight of 271.19 g/mol. Its IUPAC name is [4-[2-aminoethylsulfanyl(phenyl)boranyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-aminoethylsulfanyl(phenyl)boranyl]phenyl]methanol
PubChem CID59273410
Molecular FormulaC15H18BNOS
Molecular Weight271.19 g/mol
Exact Mass271.12
IUPAC Name[4-[2-aminoethylsulfanyl(phenyl)boranyl]phenyl]methanol
SMILESNCCSB(c1ccccc1)c1ccc(CO)cc1
InChIInChI=1S/C15H18BNOS/c17-10-11-19-16(14-4-2-1-3-5-14)15-8-6-13(12-18)7-9-15/h1-9,18H,10-12,17H2
InChIKeyIYHSILUMMBDXRK-UHFFFAOYSA-N
XLogP0.98
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [4-[2-aminoethylsulfanyl(phenyl)boranyl]phenyl]methanol?
The IUPAC name of [4-[2-aminoethylsulfanyl(phenyl)boranyl]phenyl]methanol (CID 59273410) is [4-[2-aminoethylsulfanyl(phenyl)boranyl]phenyl]methanol.
What is the SMILES notation for [4-[2-aminoethylsulfanyl(phenyl)boranyl]phenyl]methanol?
The canonical SMILES for [4-[2-aminoethylsulfanyl(phenyl)boranyl]phenyl]methanol is NCCSB(c1ccccc1)c1ccc(CO)cc1.
What is the InChIKey of [4-[2-aminoethylsulfanyl(phenyl)boranyl]phenyl]methanol?
The InChIKey is IYHSILUMMBDXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BNOS/c17-10-11-19-16(14-4-2-1-3-5-14)15-8-6-13(12-18)7-9-15/h1-9,18H,10-12,17H2.
What are the key properties of [4-[2-aminoethylsulfanyl(phenyl)boranyl]phenyl]methanol?
[4-[2-aminoethylsulfanyl(phenyl)boranyl]phenyl]methanol has a molecular weight of 271.19 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-aminoethylsulfanyl(phenyl)boranyl]phenyl]methanol is sourced from PubChem (CID 59273410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).