2-diphenylphosphinothioylacetic acid

C14H13O2PS — CID 4179509

IUPAC2-diphenylphosphinothioylacetic acid
SMILESO=C(O)CP(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13O2PS/c15-14(16)11-17(18,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,15,16)
InChIKeyAEEOEGGFMHJNFK-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.20
Rot. Bonds4

About 2-diphenylphosphinothioylacetic acid

2-diphenylphosphinothioylacetic acid (PubChem CID 4179509) has the molecular formula C14H13O2PS and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-diphenylphosphinothioylacetic acid.

Molecular Properties

Compound Name2-diphenylphosphinothioylacetic acid
PubChem CID4179509
Molecular FormulaC14H13O2PS
Molecular Weight276.30 g/mol
Exact Mass276.04
IUPAC Name2-diphenylphosphinothioylacetic acid
SMILESO=C(O)CP(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13O2PS/c15-14(16)11-17(18,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,15,16)
InChIKeyAEEOEGGFMHJNFK-UHFFFAOYSA-N
XLogP2.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-diphenylphosphinothioylacetic acid?
The IUPAC name of 2-diphenylphosphinothioylacetic acid (CID 4179509) is 2-diphenylphosphinothioylacetic acid.
What is the SMILES notation for 2-diphenylphosphinothioylacetic acid?
The canonical SMILES for 2-diphenylphosphinothioylacetic acid is O=C(O)CP(=S)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-diphenylphosphinothioylacetic acid?
The InChIKey is AEEOEGGFMHJNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13O2PS/c15-14(16)11-17(18,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,15,16).
What are the key properties of 2-diphenylphosphinothioylacetic acid?
2-diphenylphosphinothioylacetic acid has a molecular weight of 276.30 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diphenylphosphinothioylacetic acid is sourced from PubChem (CID 4179509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).