S-[2-[methoxy(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate

C11H21O6PS2 — CID 140806678

IUPACS-[2-[methoxy(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate
SMILESCCC(=O)SCCOP(=O)(OC)OCCSC(=O)CC
InChIInChI=1S/C11H21O6PS2/c1-4-10(12)19-8-6-16-18(14,15-3)17-7-9-20-11(13)5-2/h4-9H2,1-3H3
InChIKeyNIYXGZZOVXRUPU-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.11
Rot. Bonds11

About S-[2-[methoxy(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate

S-[2-[methoxy(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate (PubChem CID 140806678) has the molecular formula C11H21O6PS2 and a molecular weight of 344.39 g/mol. Its IUPAC name is S-[2-[methoxy(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate.

Molecular Properties

Compound NameS-[2-[methoxy(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate
PubChem CID140806678
Molecular FormulaC11H21O6PS2
Molecular Weight344.39 g/mol
Exact Mass344.05
IUPAC NameS-[2-[methoxy(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate
SMILESCCC(=O)SCCOP(=O)(OC)OCCSC(=O)CC
InChIInChI=1S/C11H21O6PS2/c1-4-10(12)19-8-6-16-18(14,15-3)17-7-9-20-11(13)5-2/h4-9H2,1-3H3
InChIKeyNIYXGZZOVXRUPU-UHFFFAOYSA-N
XLogP3.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[1-(dimethylamino)butan-2-yloxy-methoxyphosphoryl]oxyethyl] ethanethioate
CID 155606013
butyl 4-hydroxybutyl methyl phosphate
CID 71322599
S-[3-(hydroxymethoxy)propyl] propanethioate
CID 118964776
dimethyl propyl phosphate;octadecanamide
CID 161011804
butyl hexadecyl methyl phosphate;trimethylazanium
CID 145097672
2-[2-(2-methoxyethoxy)ethoxy]ethyl dimethyl phosphate
CID 140898366
2-[ethoxy(methoxy)phosphoryl]oxyethyl prop-2-enoate
CID 175376147
1,2-dimethoxyethane;pentan-3-one
CID 87877054
2-[methoxy(2-methoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 174291074
bis[3-hydroxypropoxy(methoxy)phosphoryl] 3-hydroxypropyl phosphate
CID 20588951
2-[methoxy(propoxy)phosphoryl]oxyethyl-trimethylazanium
CID 163641809
3-bromopropyl dimethyl phosphate
CID 156628564

Frequently Asked Questions

What is the IUPAC name of S-[2-[methoxy(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate?
The IUPAC name of S-[2-[methoxy(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate (CID 140806678) is S-[2-[methoxy(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate.
What is the SMILES notation for S-[2-[methoxy(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate?
The canonical SMILES for S-[2-[methoxy(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate is CCC(=O)SCCOP(=O)(OC)OCCSC(=O)CC.
What is the InChIKey of S-[2-[methoxy(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate?
The InChIKey is NIYXGZZOVXRUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O6PS2/c1-4-10(12)19-8-6-16-18(14,15-3)17-7-9-20-11(13)5-2/h4-9H2,1-3H3.
What are the key properties of S-[2-[methoxy(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate?
S-[2-[methoxy(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate has a molecular weight of 344.39 g/mol, XLogP of 3.11, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[methoxy(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate is sourced from PubChem (CID 140806678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).