5-tert-butyl-4-diethoxyphosphoryl-1,3-oxazolidine-2-thione

C11H22NO4PS — CID 134985673

IUPAC5-tert-butyl-4-diethoxyphosphoryl-1,3-oxazolidine-2-thione
SMILESCCOP(=O)(OCC)C1NC(=S)OC1C(C)(C)C
InChIInChI=1S/C11H22NO4PS/c1-6-14-17(13,15-7-2)9-8(11(3,4)5)16-10(18)12-9/h8-9H,6-7H2,1-5H3,(H,12,18)
InChIKeyCDFNUXHXKCXOLP-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.90
Rot. Bonds5

About 5-tert-butyl-4-diethoxyphosphoryl-1,3-oxazolidine-2-thione

5-tert-butyl-4-diethoxyphosphoryl-1,3-oxazolidine-2-thione (PubChem CID 134985673) has the molecular formula C11H22NO4PS and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-tert-butyl-4-diethoxyphosphoryl-1,3-oxazolidine-2-thione.

Molecular Properties

Compound Name5-tert-butyl-4-diethoxyphosphoryl-1,3-oxazolidine-2-thione
PubChem CID134985673
Molecular FormulaC11H22NO4PS
Molecular Weight295.34 g/mol
Exact Mass295.10
IUPAC Name5-tert-butyl-4-diethoxyphosphoryl-1,3-oxazolidine-2-thione
SMILESCCOP(=O)(OCC)C1NC(=S)OC1C(C)(C)C
InChIInChI=1S/C11H22NO4PS/c1-6-14-17(13,15-7-2)9-8(11(3,4)5)16-10(18)12-9/h8-9H,6-7H2,1-5H3,(H,12,18)
InChIKeyCDFNUXHXKCXOLP-UHFFFAOYSA-N
XLogP2.90
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-diethoxyphosphoryl-5-(furan-2-yl)-1,3-oxazolidine-2-thione
CID 72820389
(2S,3R)-2-diethoxyphosphoryl-3-methyloxirane
CID 163038717
(2R)-2-diethoxyphosphorylpyrrolidine
CID 10727017
3-diethoxyphosphorylcyclobutan-1-amine
CID 10727016
CID 131882906
CID 131882906
(2R,6S)-2-diethoxyphosphoryl-6-methylpiperidine
CID 11402086
2,3-bis(diethoxyphosphoryl)buta-1,3-diene
CID 23364349
(3R,3aS,6aR)-3-diethoxyphosphoryl-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole
CID 101429409
CID 101403900
CID 101403900
[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methanol
CID 15450659
(2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane
CID 159126661
(2R)-2-[(1R)-1-diethoxyphosphoryl-1-hydroxyethyl]-2H-furan-5-one
CID 56590637

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-diethoxyphosphoryl-1,3-oxazolidine-2-thione?
The IUPAC name of 5-tert-butyl-4-diethoxyphosphoryl-1,3-oxazolidine-2-thione (CID 134985673) is 5-tert-butyl-4-diethoxyphosphoryl-1,3-oxazolidine-2-thione.
What is the SMILES notation for 5-tert-butyl-4-diethoxyphosphoryl-1,3-oxazolidine-2-thione?
The canonical SMILES for 5-tert-butyl-4-diethoxyphosphoryl-1,3-oxazolidine-2-thione is CCOP(=O)(OCC)C1NC(=S)OC1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-4-diethoxyphosphoryl-1,3-oxazolidine-2-thione?
The InChIKey is CDFNUXHXKCXOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NO4PS/c1-6-14-17(13,15-7-2)9-8(11(3,4)5)16-10(18)12-9/h8-9H,6-7H2,1-5H3,(H,12,18).
What are the key properties of 5-tert-butyl-4-diethoxyphosphoryl-1,3-oxazolidine-2-thione?
5-tert-butyl-4-diethoxyphosphoryl-1,3-oxazolidine-2-thione has a molecular weight of 295.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-diethoxyphosphoryl-1,3-oxazolidine-2-thione is sourced from PubChem (CID 134985673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).