(4R,5S)-4-[ethyl(methoxy)phosphoryl]oxy-3,3,5-trimethyldithiolane

C9H19O3PS2 — CID 170710560

IUPAC(4R,5S)-4-[ethyl(methoxy)phosphoryl]oxy-3,3,5-trimethyldithiolane
SMILESCCP(=O)(OC)O[C@@H]1[C@H](C)SSC1(C)C
InChIInChI=1S/C9H19O3PS2/c1-6-13(10,11-5)12-8-7(2)14-15-9(8,3)4/h7-8H,6H2,1-5H3/t7-,8+,13?/m0/s1
InChIKeyYISYUBLFDOYDLA-IBTRTHPESA-N
MW270.36 g/mol
LogP3.79
Rot. Bonds4

About (4R,5S)-4-[ethyl(methoxy)phosphoryl]oxy-3,3,5-trimethyldithiolane

(4R,5S)-4-[ethyl(methoxy)phosphoryl]oxy-3,3,5-trimethyldithiolane (PubChem CID 170710560) has the molecular formula C9H19O3PS2 and a molecular weight of 270.36 g/mol. Its IUPAC name is (4R,5S)-4-[ethyl(methoxy)phosphoryl]oxy-3,3,5-trimethyldithiolane.

Molecular Properties

Compound Name(4R,5S)-4-[ethyl(methoxy)phosphoryl]oxy-3,3,5-trimethyldithiolane
PubChem CID170710560
Molecular FormulaC9H19O3PS2
Molecular Weight270.36 g/mol
Exact Mass270.05
IUPAC Name(4R,5S)-4-[ethyl(methoxy)phosphoryl]oxy-3,3,5-trimethyldithiolane
SMILESCCP(=O)(OC)O[C@@H]1[C@H](C)SSC1(C)C
InChIInChI=1S/C9H19O3PS2/c1-6-13(10,11-5)12-8-7(2)14-15-9(8,3)4/h7-8H,6H2,1-5H3/t7-,8+,13?/m0/s1
InChIKeyYISYUBLFDOYDLA-IBTRTHPESA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[ethyl(methoxy)phosphoryl]oxy-3,3,5-trimethyldithiolane?
The IUPAC name of (4R,5S)-4-[ethyl(methoxy)phosphoryl]oxy-3,3,5-trimethyldithiolane (CID 170710560) is (4R,5S)-4-[ethyl(methoxy)phosphoryl]oxy-3,3,5-trimethyldithiolane.
What is the SMILES notation for (4R,5S)-4-[ethyl(methoxy)phosphoryl]oxy-3,3,5-trimethyldithiolane?
The canonical SMILES for (4R,5S)-4-[ethyl(methoxy)phosphoryl]oxy-3,3,5-trimethyldithiolane is CCP(=O)(OC)O[C@@H]1[C@H](C)SSC1(C)C.
What is the InChIKey of (4R,5S)-4-[ethyl(methoxy)phosphoryl]oxy-3,3,5-trimethyldithiolane?
The InChIKey is YISYUBLFDOYDLA-IBTRTHPESA-N. The full InChI is InChI=1S/C9H19O3PS2/c1-6-13(10,11-5)12-8-7(2)14-15-9(8,3)4/h7-8H,6H2,1-5H3/t7-,8+,13?/m0/s1.
What are the key properties of (4R,5S)-4-[ethyl(methoxy)phosphoryl]oxy-3,3,5-trimethyldithiolane?
(4R,5S)-4-[ethyl(methoxy)phosphoryl]oxy-3,3,5-trimethyldithiolane has a molecular weight of 270.36 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[ethyl(methoxy)phosphoryl]oxy-3,3,5-trimethyldithiolane is sourced from PubChem (CID 170710560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).