[diphenylboranyloxymethyl(phenyl)phosphinothioyl]methanol

C20H20BO2PS — CID 3058153

IUPAC[diphenylboranyloxymethyl(phenyl)phosphinothioyl]methanol
SMILESOCP(=S)(COB(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20BO2PS/c22-16-24(25,20-14-8-3-9-15-20)17-23-21(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,22H,16-17H2
InChIKeyWWBSPCUAHGCBRL-UHFFFAOYSA-N
MW366.23 g/mol
LogP2.52
Rot. Bonds7

About [diphenylboranyloxymethyl(phenyl)phosphinothioyl]methanol

[diphenylboranyloxymethyl(phenyl)phosphinothioyl]methanol (PubChem CID 3058153) has the molecular formula C20H20BO2PS and a molecular weight of 366.23 g/mol. Its IUPAC name is [diphenylboranyloxymethyl(phenyl)phosphinothioyl]methanol.

Molecular Properties

Compound Name[diphenylboranyloxymethyl(phenyl)phosphinothioyl]methanol
PubChem CID3058153
Molecular FormulaC20H20BO2PS
Molecular Weight366.23 g/mol
Exact Mass366.10
IUPAC Name[diphenylboranyloxymethyl(phenyl)phosphinothioyl]methanol
SMILESOCP(=S)(COB(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20BO2PS/c22-16-24(25,20-14-8-3-9-15-20)17-23-21(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,22H,16-17H2
InChIKeyWWBSPCUAHGCBRL-UHFFFAOYSA-N
XLogP2.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [diphenylboranyloxymethyl(phenyl)phosphinothioyl]methanol?
The IUPAC name of [diphenylboranyloxymethyl(phenyl)phosphinothioyl]methanol (CID 3058153) is [diphenylboranyloxymethyl(phenyl)phosphinothioyl]methanol.
What is the SMILES notation for [diphenylboranyloxymethyl(phenyl)phosphinothioyl]methanol?
The canonical SMILES for [diphenylboranyloxymethyl(phenyl)phosphinothioyl]methanol is OCP(=S)(COB(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [diphenylboranyloxymethyl(phenyl)phosphinothioyl]methanol?
The InChIKey is WWBSPCUAHGCBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BO2PS/c22-16-24(25,20-14-8-3-9-15-20)17-23-21(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,22H,16-17H2.
What are the key properties of [diphenylboranyloxymethyl(phenyl)phosphinothioyl]methanol?
[diphenylboranyloxymethyl(phenyl)phosphinothioyl]methanol has a molecular weight of 366.23 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [diphenylboranyloxymethyl(phenyl)phosphinothioyl]methanol is sourced from PubChem (CID 3058153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).