2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one

C13H19O3PS2 — CID 14740095

IUPAC2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one
SMILESCCOP(=S)(OCC)SC(C)C(=O)c1ccccc1
InChIInChI=1S/C13H19O3PS2/c1-4-15-17(18,16-5-2)19-11(3)13(14)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3
InChIKeyLFKSIFYISYUMMC-UHFFFAOYSA-N
MW318.40 g/mol
LogP4.29
Rot. Bonds8

About 2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one

2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one (PubChem CID 14740095) has the molecular formula C13H19O3PS2 and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one
PubChem CID14740095
Molecular FormulaC13H19O3PS2
Molecular Weight318.40 g/mol
Exact Mass318.05
IUPAC Name2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one
SMILESCCOP(=S)(OCC)SC(C)C(=O)c1ccccc1
InChIInChI=1S/C13H19O3PS2/c1-4-15-17(18,16-5-2)19-11(3)13(14)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3
InChIKeyLFKSIFYISYUMMC-UHFFFAOYSA-N
XLogP4.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-diethoxyphosphinothioylsulfanyl-1-(4-fluorophenyl)propan-1-one
CID 102057552
2-diethoxyphosphinothioylsulfanyl-1-phenylhexan-1-one
CID 134978369
ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate
CID 3732682
2-diethoxyphosphoryl-2-hydroxy-1-phenylethanone
CID 122232536
(2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile
CID 21118678
diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-hydroxy-1,2-diphenylethanone
CID 88633467
diethoxy-[ethoxy(phenyl)methyl]sulfanyl-sulfanylidene-λ5-phosphane
CID 171980085
1-phenyl-2-propan-2-ylsulfanylpropan-1-one
CID 60885385
2-[(1-oxo-1-phenylpropan-2-yl)tetrasulfanyl]-1-phenylpropan-1-one
CID 101130768
2-ethoxy-3-oxo-3-phenylpropanoic acid
CID 154323938
N-diethoxyphosphinothioylbenzamide
CID 131847254
(2R,3S)-3-diethoxyphosphoryl-3-(dimethylamino)-2-methyl-1-phenylpropan-1-one
CID 11771778

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one?
The IUPAC name of 2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one (CID 14740095) is 2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one.
What is the SMILES notation for 2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one?
The canonical SMILES for 2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one is CCOP(=S)(OCC)SC(C)C(=O)c1ccccc1.
What is the InChIKey of 2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one?
The InChIKey is LFKSIFYISYUMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O3PS2/c1-4-15-17(18,16-5-2)19-11(3)13(14)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3.
What are the key properties of 2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one?
2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one has a molecular weight of 318.40 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one is sourced from PubChem (CID 14740095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).