1-diphenylphosphoryl-2-(1,3-dithian-2-yl)propan-2-ol

C19H23O2PS2 — CID 11783782

IUPAC1-diphenylphosphoryl-2-(1,3-dithian-2-yl)propan-2-ol
SMILESCC(O)(CP(=O)(c1ccccc1)c1ccccc1)C1SCCCS1
InChIInChI=1S/C19H23O2PS2/c1-19(20,18-23-13-8-14-24-18)15-22(21,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18,20H,8,13-15H2,1H3
InChIKeyGTPPHKIQWZOLLH-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.95
Rot. Bonds5

About 1-diphenylphosphoryl-2-(1,3-dithian-2-yl)propan-2-ol

1-diphenylphosphoryl-2-(1,3-dithian-2-yl)propan-2-ol (PubChem CID 11783782) has the molecular formula C19H23O2PS2 and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-diphenylphosphoryl-2-(1,3-dithian-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-diphenylphosphoryl-2-(1,3-dithian-2-yl)propan-2-ol
PubChem CID11783782
Molecular FormulaC19H23O2PS2
Molecular Weight378.50 g/mol
Exact Mass378.09
IUPAC Name1-diphenylphosphoryl-2-(1,3-dithian-2-yl)propan-2-ol
SMILESCC(O)(CP(=O)(c1ccccc1)c1ccccc1)C1SCCCS1
InChIInChI=1S/C19H23O2PS2/c1-19(20,18-23-13-8-14-24-18)15-22(21,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18,20H,8,13-15H2,1H3
InChIKeyGTPPHKIQWZOLLH-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-diphenylphosphoryl-2-(1,3-dithian-2-yl)propan-2-ol?
The IUPAC name of 1-diphenylphosphoryl-2-(1,3-dithian-2-yl)propan-2-ol (CID 11783782) is 1-diphenylphosphoryl-2-(1,3-dithian-2-yl)propan-2-ol.
What is the SMILES notation for 1-diphenylphosphoryl-2-(1,3-dithian-2-yl)propan-2-ol?
The canonical SMILES for 1-diphenylphosphoryl-2-(1,3-dithian-2-yl)propan-2-ol is CC(O)(CP(=O)(c1ccccc1)c1ccccc1)C1SCCCS1.
What is the InChIKey of 1-diphenylphosphoryl-2-(1,3-dithian-2-yl)propan-2-ol?
The InChIKey is GTPPHKIQWZOLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23O2PS2/c1-19(20,18-23-13-8-14-24-18)15-22(21,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18,20H,8,13-15H2,1H3.
What are the key properties of 1-diphenylphosphoryl-2-(1,3-dithian-2-yl)propan-2-ol?
1-diphenylphosphoryl-2-(1,3-dithian-2-yl)propan-2-ol has a molecular weight of 378.50 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diphenylphosphoryl-2-(1,3-dithian-2-yl)propan-2-ol is sourced from PubChem (CID 11783782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).