2-diethoxyphosphinothioylsulfanyl-1-(4-fluorophenyl)propan-1-one

C13H18FO3PS2 — CID 102057552

IUPAC2-diethoxyphosphinothioylsulfanyl-1-(4-fluorophenyl)propan-1-one
SMILESCCOP(=S)(OCC)SC(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H18FO3PS2/c1-4-16-18(19,17-5-2)20-10(3)13(15)11-6-8-12(14)9-7-11/h6-10H,4-5H2,1-3H3
InChIKeyXUSYLOJIRRAZBB-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.43
Rot. Bonds8

About 2-diethoxyphosphinothioylsulfanyl-1-(4-fluorophenyl)propan-1-one

2-diethoxyphosphinothioylsulfanyl-1-(4-fluorophenyl)propan-1-one (PubChem CID 102057552) has the molecular formula C13H18FO3PS2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-diethoxyphosphinothioylsulfanyl-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name2-diethoxyphosphinothioylsulfanyl-1-(4-fluorophenyl)propan-1-one
PubChem CID102057552
Molecular FormulaC13H18FO3PS2
Molecular Weight336.39 g/mol
Exact Mass336.04
IUPAC Name2-diethoxyphosphinothioylsulfanyl-1-(4-fluorophenyl)propan-1-one
SMILESCCOP(=S)(OCC)SC(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H18FO3PS2/c1-4-16-18(19,17-5-2)20-10(3)13(15)11-6-8-12(14)9-7-11/h6-10H,4-5H2,1-3H3
InChIKeyXUSYLOJIRRAZBB-UHFFFAOYSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-diethoxyphosphinothioylsulfanyl-1-(4-fluorophenyl)propan-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-phenylpropan-1-one
CID 14740095
2-diethoxyphosphinothioylsulfanyl-1-phenylhexan-1-one
CID 134978369
2-[ethyl(methyl)amino]-1-(4-fluorophenyl)propan-1-one
CID 43794816
1-(4-fluorophenyl)-2-methylpropan-1-one;sulfur dioxide
CID 158795498
2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]sulfanyl-4-methylpentanoic acid
CID 23051709
ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate
CID 3732682
(2S)-1-(4-fluorophenyl)-2,3-dimethylbutan-1-one
CID 143361678
methyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107777673
[(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium
CID 6940475
1-(4-fluorophenyl)-2-(2-fluorophenyl)sulfanylpropan-1-one
CID 43412024
2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one
CID 64638472
2-chloro-1-(4-fluorophenyl)butan-1-one
CID 15459067

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphinothioylsulfanyl-1-(4-fluorophenyl)propan-1-one?
The IUPAC name of 2-diethoxyphosphinothioylsulfanyl-1-(4-fluorophenyl)propan-1-one (CID 102057552) is 2-diethoxyphosphinothioylsulfanyl-1-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 2-diethoxyphosphinothioylsulfanyl-1-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 2-diethoxyphosphinothioylsulfanyl-1-(4-fluorophenyl)propan-1-one is CCOP(=S)(OCC)SC(C)C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-diethoxyphosphinothioylsulfanyl-1-(4-fluorophenyl)propan-1-one?
The InChIKey is XUSYLOJIRRAZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FO3PS2/c1-4-16-18(19,17-5-2)20-10(3)13(15)11-6-8-12(14)9-7-11/h6-10H,4-5H2,1-3H3.
What are the key properties of 2-diethoxyphosphinothioylsulfanyl-1-(4-fluorophenyl)propan-1-one?
2-diethoxyphosphinothioylsulfanyl-1-(4-fluorophenyl)propan-1-one has a molecular weight of 336.39 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphinothioylsulfanyl-1-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 102057552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).