2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate

C21H35O6PS2 — CID 90341363

IUPAC2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCCOP(=O)(OCC)OCCSSCCOC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C21H35O6PS2/c1-6-25-28(23,26-7-2)27-13-15-30-29-14-12-24-21(22)18(5)20-10-8-19(9-11-20)16-17(3)4/h8-11,17-18H,6-7,12-16H2,1-5H3
InChIKeyBSPRXTVPTKVOMC-UHFFFAOYSA-N
MW478.61 g/mol
LogP6.11
Rot. Bonds16

About 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate

2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 90341363) has the molecular formula C21H35O6PS2 and a molecular weight of 478.61 g/mol. Its IUPAC name is 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID90341363
Molecular FormulaC21H35O6PS2
Molecular Weight478.61 g/mol
Exact Mass478.16
IUPAC Name2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCCOP(=O)(OCC)OCCSSCCOC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C21H35O6PS2/c1-6-25-28(23,26-7-2)27-13-15-30-29-14-12-24-21(22)18(5)20-10-8-19(9-11-20)16-17(3)4/h8-11,17-18H,6-7,12-16H2,1-5H3
InChIKeyBSPRXTVPTKVOMC-UHFFFAOYSA-N
XLogP6.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate 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-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 77050639
2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;(2S)-2-(6-methylnaphthalen-2-yl)propanoic acid
CID 158727118
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
2-(diethylamino)ethyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 135390819
trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium
CID 15219069
3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 11727156
but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 175830731
(5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium
CID 143892618
2-diethoxyphosphoryl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 58701778

Frequently Asked Questions

What is the IUPAC name of 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate (CID 90341363) is 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate is CCOP(=O)(OCC)OCCSSCCOC(=O)C(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is BSPRXTVPTKVOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35O6PS2/c1-6-25-28(23,26-7-2)27-13-15-30-29-14-12-24-21(22)18(5)20-10-8-19(9-11-20)16-17(3)4/h8-11,17-18H,6-7,12-16H2,1-5H3.
What are the key properties of 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 478.61 g/mol, XLogP of 6.11, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 90341363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).