ethyl 2-(2-phosphonooxyethylsulfanyl)acetate

C6H13O6PS — CID 88896715

IUPACethyl 2-(2-phosphonooxyethylsulfanyl)acetate
SMILESCCOC(=O)CSCCOP(=O)(O)O
InChIInChI=1S/C6H13O6PS/c1-2-11-6(7)5-14-4-3-12-13(8,9)10/h2-5H2,1H3,(H2,8,9,10)
InChIKeySPRJIGUUUDPEFE-UHFFFAOYSA-N
MW244.20 g/mol
LogP0.39
Rot. Bonds7

About ethyl 2-(2-phosphonooxyethylsulfanyl)acetate

ethyl 2-(2-phosphonooxyethylsulfanyl)acetate (PubChem CID 88896715) has the molecular formula C6H13O6PS and a molecular weight of 244.20 g/mol. Its IUPAC name is ethyl 2-(2-phosphonooxyethylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-phosphonooxyethylsulfanyl)acetate
PubChem CID88896715
Molecular FormulaC6H13O6PS
Molecular Weight244.20 g/mol
Exact Mass244.02
IUPAC Nameethyl 2-(2-phosphonooxyethylsulfanyl)acetate
SMILESCCOC(=O)CSCCOP(=O)(O)O
InChIInChI=1S/C6H13O6PS/c1-2-11-6(7)5-14-4-3-12-13(8,9)10/h2-5H2,1H3,(H2,8,9,10)
InChIKeySPRJIGUUUDPEFE-UHFFFAOYSA-N
XLogP0.39
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
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ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
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ethyl 2-(2-hydroxyethylsulfanyl)acetate
CID 11030166
ethyl 2-(2-methylsulfonylethylsulfanyl)acetate
CID 60672364
ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate
CID 79176458
ethyl 2-(7-fluoroheptylsulfanyl)acetate
CID 123512588
ethyl 2-(6-fluorohexylsulfanyl)acetate
CID 123471826
propyl dihydrogen phosphate;urea
CID 88818408
ethyl 3-oxo-4-phosphonooxybutanoate
CID 132515992
[1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride
CID 10680078
ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxopentanoate
CID 103485688
ethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate
CID 58875079

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-phosphonooxyethylsulfanyl)acetate?
The IUPAC name of ethyl 2-(2-phosphonooxyethylsulfanyl)acetate (CID 88896715) is ethyl 2-(2-phosphonooxyethylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(2-phosphonooxyethylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(2-phosphonooxyethylsulfanyl)acetate is CCOC(=O)CSCCOP(=O)(O)O.
What is the InChIKey of ethyl 2-(2-phosphonooxyethylsulfanyl)acetate?
The InChIKey is SPRJIGUUUDPEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O6PS/c1-2-11-6(7)5-14-4-3-12-13(8,9)10/h2-5H2,1H3,(H2,8,9,10).
What are the key properties of ethyl 2-(2-phosphonooxyethylsulfanyl)acetate?
ethyl 2-(2-phosphonooxyethylsulfanyl)acetate has a molecular weight of 244.20 g/mol, XLogP of 0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-phosphonooxyethylsulfanyl)acetate is sourced from PubChem (CID 88896715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).