1-O-tert-butyl 4-O-ethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate

C12H23O6PS2 — CID 87146600

IUPAC1-O-tert-butyl 4-O-ethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
SMILESCCOC(=O)CC(SP(=S)(OC)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23O6PS2/c1-7-17-10(13)8-9(11(14)18-12(2,3)4)21-19(20,15-5)16-6/h9H,7-8H2,1-6H3
InChIKeyAICQSZGFHIZSQB-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.90
Rot. Bonds8

About 1-O-tert-butyl 4-O-ethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate

1-O-tert-butyl 4-O-ethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate (PubChem CID 87146600) has the molecular formula C12H23O6PS2 and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
PubChem CID87146600
Molecular FormulaC12H23O6PS2
Molecular Weight358.42 g/mol
Exact Mass358.07
IUPAC Name1-O-tert-butyl 4-O-ethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
SMILESCCOC(=O)CC(SP(=S)(OC)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23O6PS2/c1-7-17-10(13)8-9(11(14)18-12(2,3)4)21-19(20,15-5)16-6/h9H,7-8H2,1-6H3
InChIKeyAICQSZGFHIZSQB-UHFFFAOYSA-N
XLogP2.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate
CID 159128366
1-O-tert-butyl 4-O-ethyl 2-(2-hydroxyethylsulfanyl)butanedioate
CID 11242914
1-O-ethyl 4-O-methyl 2-[hydroxymethyl(methoxy)phosphinothioyl]sulfanylbutanedioate
CID 58041701
diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
CID 87637862
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
methyl 3-dimethoxyphosphinothioylsulfanylbutanoate
CID 123905574
tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate
CID 87968324
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]acetate
CID 125471896
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
(2S)-2-(2-ethoxy-2-oxoethoxy)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 121340278
1-O-tert-butyl 4-O-ethyl (2S)-2-pyrrolidin-1-ylbutanedioate
CID 70429777
ethyl 3-tert-butyl-4,4-dimethylpentanoate
CID 22372628

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate (CID 87146600) is 1-O-tert-butyl 4-O-ethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate is CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate?
The InChIKey is AICQSZGFHIZSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O6PS2/c1-7-17-10(13)8-9(11(14)18-12(2,3)4)21-19(20,15-5)16-6/h9H,7-8H2,1-6H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate?
1-O-tert-butyl 4-O-ethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate has a molecular weight of 358.42 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate is sourced from PubChem (CID 87146600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).