(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 3-sulfanylpropanoate

C8H13O6PS — CID 138519922

IUPAC(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 3-sulfanylpropanoate
SMILESO=C(CCS)OCC12COP(=O)(OC1)OC2
InChIInChI=1S/C8H13O6PS/c9-7(1-2-16)11-3-8-4-12-15(10,13-5-8)14-6-8/h16H,1-6H2
InChIKeyNKBKIWSTZBYCNH-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.02
Rot. Bonds4

About (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 3-sulfanylpropanoate

(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 3-sulfanylpropanoate (PubChem CID 138519922) has the molecular formula C8H13O6PS and a molecular weight of 268.23 g/mol. Its IUPAC name is (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 3-sulfanylpropanoate
PubChem CID138519922
Molecular FormulaC8H13O6PS
Molecular Weight268.23 g/mol
Exact Mass268.02
IUPAC Name(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 3-sulfanylpropanoate
SMILESO=C(CCS)OCC12COP(=O)(OC1)OC2
InChIInChI=1S/C8H13O6PS/c9-7(1-2-16)11-3-8-4-12-15(10,13-5-8)14-6-8/h16H,1-6H2
InChIKeyNKBKIWSTZBYCNH-UHFFFAOYSA-N
XLogP1.02
TPSA71.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 3-sulfanylpropanoate?
The IUPAC name of (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 3-sulfanylpropanoate (CID 138519922) is (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 3-sulfanylpropanoate.
What is the SMILES notation for (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 3-sulfanylpropanoate?
The canonical SMILES for (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 3-sulfanylpropanoate is O=C(CCS)OCC12COP(=O)(OC1)OC2.
What is the InChIKey of (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 3-sulfanylpropanoate?
The InChIKey is NKBKIWSTZBYCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O6PS/c9-7(1-2-16)11-3-8-4-12-15(10,13-5-8)14-6-8/h16H,1-6H2.
What are the key properties of (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 3-sulfanylpropanoate?
(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 3-sulfanylpropanoate has a molecular weight of 268.23 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 3-sulfanylpropanoate is sourced from PubChem (CID 138519922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).